From 5578d988b0f769bfd5b034e6bbfb67485ed32073 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 2 Oct 2014 16:48:18 -0400
Subject: [PATCH] update colvars module to the latest version from the git repo

---
 doc/PDF/colvars-refman-lammps.pdf       |  Bin 506078 -> 614297 bytes
 lib/colvars/Makefile.32-bit             |   42 +-
 lib/colvars/Makefile.fermi              |   42 +-
 lib/colvars/Makefile.g++                |   42 +-
 lib/colvars/Makefile.mingw32-cross      |   42 +-
 lib/colvars/Makefile.mingw64-cross      |   42 +-
 lib/colvars/colvar.cpp                  |  255 ++--
 lib/colvars/colvar.h                    |   29 +-
 lib/colvars/colvaratoms.cpp             |  220 ++--
 lib/colvars/colvaratoms.h               |    6 +-
 lib/colvars/colvarbias.cpp              |  566 +--------
 lib/colvars/colvarbias.h                |  166 +--
 lib/colvars/colvarbias_abf.cpp          |   60 +-
 lib/colvars/colvarbias_abf.h            |    2 +
 lib/colvars/colvarbias_alb.cpp          |   42 +-
 lib/colvars/colvarbias_alb.h            |    2 +-
 lib/colvars/colvarbias_meta.cpp         |   73 +-
 lib/colvars/colvarbias_meta.h           |   10 +-
 lib/colvars/colvarbias_restraint.cpp    |  530 ++++++++
 lib/colvars/colvarbias_restraint.h      |  153 +++
 lib/colvars/colvarcomp.cpp              |   53 +-
 lib/colvars/colvarcomp.h                |   44 +-
 lib/colvars/colvarcomp_angles.cpp       |   18 +-
 lib/colvars/colvarcomp_coordnums.cpp    |    4 +-
 lib/colvars/colvarcomp_distances.cpp    |   98 +-
 lib/colvars/colvarcomp_protein.cpp      |    7 +-
 lib/colvars/colvarcomp_rotations.cpp    |   59 +-
 lib/colvars/colvargrid.cpp              |    2 +-
 lib/colvars/colvargrid.h                |  406 ++++---
 lib/colvars/colvarmodule.cpp            | 1480 +++++++++--------------
 lib/colvars/colvarmodule.h              |  155 ++-
 lib/colvars/colvarparse.cpp             |   51 +-
 lib/colvars/colvarparse.h               |    9 +-
 lib/colvars/colvarproxy.h               |   87 +-
 lib/colvars/colvarscript.cpp            |  301 +++++
 lib/colvars/colvarscript.h              |   49 +
 lib/colvars/colvartypes.cpp             |  613 ++++++++++
 lib/colvars/colvartypes.h               |   29 +-
 lib/colvars/colvarvalue.cpp             |   18 +-
 lib/colvars/colvarvalue.h               |   27 +-
 src/USER-COLVARS/colvarproxy_lammps.cpp |   42 +-
 src/USER-COLVARS/colvarproxy_lammps.h   |   17 +-
 42 files changed, 3484 insertions(+), 2409 deletions(-)
 create mode 100644 lib/colvars/colvarbias_restraint.cpp
 create mode 100644 lib/colvars/colvarbias_restraint.h
 create mode 100644 lib/colvars/colvarscript.cpp
 create mode 100644 lib/colvars/colvarscript.h
 create mode 100644 lib/colvars/colvartypes.cpp

diff --git a/doc/PDF/colvars-refman-lammps.pdf b/doc/PDF/colvars-refman-lammps.pdf
index 24aa2aaf0a5b842c30f376612bb6faf829863471..07908cfdf663b0a579b89e258a3d85ba8779aa9d 100644
GIT binary patch
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diff --git a/lib/colvars/Makefile.32-bit b/lib/colvars/Makefile.32-bit
index 62c6e2dcd9..8a5859ed1c 100644
--- a/lib/colvars/Makefile.32-bit
+++ b/lib/colvars/Makefile.32-bit
@@ -13,10 +13,12 @@ SHELL =		/bin/sh
 
 # ------ DEFINITIONS ------
 
-SRC = colvaratoms.cpp colvarbias_abf.cpp colvarbias.cpp colvarbias_meta.cpp \
- colvar.cpp colvarcomp_angles.cpp colvarcomp.cpp colvarcomp_coordnums.cpp   \
- colvarcomp_distances.cpp colvarcomp_protein.cpp colvarcomp_rotations.cpp   \
- colvargrid.cpp colvarmodule.cpp colvarparse.cpp colvarvalue.cpp colvarbias_alb.cpp
+SRC = colvaratoms.cpp colvarbias_abf.cpp colvarbias_alb.cpp colvarbias.cpp  \
+ colvarbias_meta.cpp colvarbias_restraint.cpp colvarcomp_angles.cpp         \
+ colvarcomp_coordnums.cpp colvarcomp.cpp colvarcomp_distances.cpp           \
+ colvarcomp_protein.cpp colvarcomp_rotations.cpp colvar.cpp colvargrid.cpp  \
+ colvarmodule.cpp colvarparse.cpp colvarscript.cpp colvartypes.cpp          \
+ colvarvalue.cpp
 
 DIR = Obj_32-bit/
 LIB = $(DIR)libcolvars.a
@@ -50,34 +52,30 @@ $(DIR)%.o: %.cpp
 
 # ------ DEPENDENCIES ------
 #
-$(DIR)colvars_main.o: colvars_main.cpp colvarmodule.h colvartypes.h colvarproxy.h \
- colvarproxy_standalone.h colvaratoms.h colvarparse.h colvarvalue.h
-$(DIR)colvarproxy_standalone.o: colvarproxy_standalone.cpp colvarmodule.h \
- colvartypes.h colvarproxy.h colvaratoms.h colvarparse.h colvarvalue.h \
- colvarproxy_standalone.h
 $(DIR)colvaratoms.o: colvaratoms.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarparse.h colvarvalue.h colvaratoms.h
 $(DIR)colvarbias_abf.o: colvarbias_abf.cpp colvarmodule.h colvartypes.h \
  colvarproxy.h colvar.h colvarvalue.h colvarparse.h colvarbias_abf.h \
  colvarbias.h colvargrid.h
 $(DIR)colvarbias_alb.o: colvarbias_alb.cpp colvarmodule.h colvartypes.h \
- colvar.h colvarvalue.h colvarparse.h colvarbias_alb.h \
- colvarbias.h
+ colvarproxy.h colvarbias_alb.h colvar.h colvarvalue.h colvarparse.h \
+ colvarbias_restraint.h colvarbias.h
 $(DIR)colvarbias.o: colvarbias.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarvalue.h colvarbias.h colvar.h colvarparse.h
 $(DIR)colvarbias_meta.o: colvarbias_meta.cpp colvar.h colvarmodule.h \
  colvartypes.h colvarproxy.h colvarvalue.h colvarparse.h \
  colvarbias_meta.h colvarbias.h colvargrid.h
-$(DIR)colvar.o: colvar.cpp colvarmodule.h colvartypes.h colvarproxy.h \
- colvarvalue.h colvarparse.h colvar.h colvarcomp.h colvaratoms.h
+$(DIR)colvarbias_restraint.o: colvarbias_restraint.cpp colvarmodule.h \
+ colvartypes.h colvarproxy.h colvarvalue.h colvarbias_restraint.h \
+ colvarbias.h colvar.h colvarparse.h
 $(DIR)colvarcomp_angles.o: colvarcomp_angles.cpp colvarmodule.h colvartypes.h \
  colvarproxy.h colvar.h colvarvalue.h colvarparse.h colvarcomp.h \
  colvaratoms.h
-$(DIR)colvarcomp.o: colvarcomp.cpp colvarmodule.h colvartypes.h colvarproxy.h \
- colvarvalue.h colvar.h colvarparse.h colvarcomp.h colvaratoms.h
 $(DIR)colvarcomp_coordnums.o: colvarcomp_coordnums.cpp colvarmodule.h \
  colvartypes.h colvarproxy.h colvarparse.h colvarvalue.h colvaratoms.h \
  colvar.h colvarcomp.h
+$(DIR)colvarcomp.o: colvarcomp.cpp colvarmodule.h colvartypes.h colvarproxy.h \
+ colvarvalue.h colvar.h colvarparse.h colvarcomp.h colvaratoms.h
 $(DIR)colvarcomp_distances.o: colvarcomp_distances.cpp colvarmodule.h \
  colvartypes.h colvarproxy.h colvarvalue.h colvarparse.h colvar.h \
  colvarcomp.h colvaratoms.h
@@ -87,14 +85,22 @@ $(DIR)colvarcomp_protein.o: colvarcomp_protein.cpp colvarmodule.h colvartypes.h
 $(DIR)colvarcomp_rotations.o: colvarcomp_rotations.cpp colvarmodule.h \
  colvartypes.h colvarproxy.h colvarvalue.h colvarparse.h colvar.h \
  colvarcomp.h colvaratoms.h
+$(DIR)colvar.o: colvar.cpp colvarmodule.h colvartypes.h colvarproxy.h \
+ colvarvalue.h colvarparse.h colvar.h colvarcomp.h colvaratoms.h
 $(DIR)colvargrid.o: colvargrid.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarvalue.h colvarparse.h colvar.h colvarcomp.h colvaratoms.h \
  colvargrid.h
-$(DIR)colvarmodule.o: colvarmodule.cpp colvarmodule.h colvartypes.h colvarproxy.h \
- colvarparse.h colvarvalue.h colvar.h colvarbias.h colvarbias_meta.h \
- colvargrid.h colvarbias_abf.h colvarbias_alb.h
+$(DIR)colvarmodule.o: colvarmodule.cpp colvarmodule.h colvartypes.h \
+ colvarproxy.h colvarparse.h colvarvalue.h colvar.h colvarbias.h \
+ colvarbias_alb.h colvarbias_restraint.h colvarbias_meta.h colvargrid.h \
+ colvarbias_abf.h
 $(DIR)colvarparse.o: colvarparse.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarvalue.h colvarparse.h
+$(DIR)colvarscript.o: colvarscript.cpp colvarscript.h colvarmodule.h \
+ colvartypes.h colvarproxy.h colvarvalue.h colvar.h colvarparse.h \
+ colvarbias.h
+$(DIR)colvartypes.o: colvartypes.cpp colvarmodule.h colvartypes.h colvarproxy.h \
+ colvarparse.h colvarvalue.h
 $(DIR)colvarvalue.o: colvarvalue.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarvalue.h
 
diff --git a/lib/colvars/Makefile.fermi b/lib/colvars/Makefile.fermi
index efd0018f21..c2fae557f3 100644
--- a/lib/colvars/Makefile.fermi
+++ b/lib/colvars/Makefile.fermi
@@ -15,10 +15,12 @@ SHELL =		/bin/sh
 
 # ------ DEFINITIONS ------
 
-SRC = colvaratoms.cpp colvarbias_abf.cpp colvarbias.cpp colvarbias_meta.cpp \
- colvar.cpp colvarcomp_angles.cpp colvarcomp.cpp colvarcomp_coordnums.cpp   \
- colvarcomp_distances.cpp colvarcomp_protein.cpp colvarcomp_rotations.cpp   \
- colvargrid.cpp colvarmodule.cpp colvarparse.cpp colvarvalue.cpp colvarbias_alb.cpp
+SRC = colvaratoms.cpp colvarbias_abf.cpp colvarbias_alb.cpp colvarbias.cpp  \
+ colvarbias_meta.cpp colvarbias_restraint.cpp colvarcomp_angles.cpp         \
+ colvarcomp_coordnums.cpp colvarcomp.cpp colvarcomp_distances.cpp           \
+ colvarcomp_protein.cpp colvarcomp_rotations.cpp colvar.cpp colvargrid.cpp  \
+ colvarmodule.cpp colvarparse.cpp colvarscript.cpp colvartypes.cpp          \
+ colvarvalue.cpp
 
 LIB = libcolvars.a
 OBJ = $(SRC:.cpp=.o)
@@ -51,34 +53,30 @@ colvars_standalone: colvars_main.o colvarproxy_standalone.o $(LIB)
 
 # ------ DEPENDENCIES ------
 #
-colvars_main.o: colvars_main.cpp colvarmodule.h colvartypes.h colvarproxy.h \
- colvarproxy_standalone.h colvaratoms.h colvarparse.h colvarvalue.h
-colvarproxy_standalone.o: colvarproxy_standalone.cpp colvarmodule.h \
- colvartypes.h colvarproxy.h colvaratoms.h colvarparse.h colvarvalue.h \
- colvarproxy_standalone.h
 colvaratoms.o: colvaratoms.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarparse.h colvarvalue.h colvaratoms.h
 colvarbias_abf.o: colvarbias_abf.cpp colvarmodule.h colvartypes.h \
  colvarproxy.h colvar.h colvarvalue.h colvarparse.h colvarbias_abf.h \
  colvarbias.h colvargrid.h
 colvarbias_alb.o: colvarbias_alb.cpp colvarmodule.h colvartypes.h \
- colvar.h colvarvalue.h colvarparse.h colvarbias_alb.h \
- colvarbias.h
+ colvarproxy.h colvarbias_alb.h colvar.h colvarvalue.h colvarparse.h \
+ colvarbias_restraint.h colvarbias.h
 colvarbias.o: colvarbias.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarvalue.h colvarbias.h colvar.h colvarparse.h
 colvarbias_meta.o: colvarbias_meta.cpp colvar.h colvarmodule.h \
  colvartypes.h colvarproxy.h colvarvalue.h colvarparse.h \
  colvarbias_meta.h colvarbias.h colvargrid.h
-colvar.o: colvar.cpp colvarmodule.h colvartypes.h colvarproxy.h \
- colvarvalue.h colvarparse.h colvar.h colvarcomp.h colvaratoms.h
+colvarbias_restraint.o: colvarbias_restraint.cpp colvarmodule.h \
+ colvartypes.h colvarproxy.h colvarvalue.h colvarbias_restraint.h \
+ colvarbias.h colvar.h colvarparse.h
 colvarcomp_angles.o: colvarcomp_angles.cpp colvarmodule.h colvartypes.h \
  colvarproxy.h colvar.h colvarvalue.h colvarparse.h colvarcomp.h \
  colvaratoms.h
-colvarcomp.o: colvarcomp.cpp colvarmodule.h colvartypes.h colvarproxy.h \
- colvarvalue.h colvar.h colvarparse.h colvarcomp.h colvaratoms.h
 colvarcomp_coordnums.o: colvarcomp_coordnums.cpp colvarmodule.h \
  colvartypes.h colvarproxy.h colvarparse.h colvarvalue.h colvaratoms.h \
  colvar.h colvarcomp.h
+colvarcomp.o: colvarcomp.cpp colvarmodule.h colvartypes.h colvarproxy.h \
+ colvarvalue.h colvar.h colvarparse.h colvarcomp.h colvaratoms.h
 colvarcomp_distances.o: colvarcomp_distances.cpp colvarmodule.h \
  colvartypes.h colvarproxy.h colvarvalue.h colvarparse.h colvar.h \
  colvarcomp.h colvaratoms.h
@@ -88,14 +86,22 @@ colvarcomp_protein.o: colvarcomp_protein.cpp colvarmodule.h colvartypes.h \
 colvarcomp_rotations.o: colvarcomp_rotations.cpp colvarmodule.h \
  colvartypes.h colvarproxy.h colvarvalue.h colvarparse.h colvar.h \
  colvarcomp.h colvaratoms.h
+colvar.o: colvar.cpp colvarmodule.h colvartypes.h colvarproxy.h \
+ colvarvalue.h colvarparse.h colvar.h colvarcomp.h colvaratoms.h
 colvargrid.o: colvargrid.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarvalue.h colvarparse.h colvar.h colvarcomp.h colvaratoms.h \
  colvargrid.h
-colvarmodule.o: colvarmodule.cpp colvarmodule.h colvartypes.h colvarproxy.h \
- colvarparse.h colvarvalue.h colvar.h colvarbias.h colvarbias_meta.h \
- colvargrid.h colvarbias_abf.h colvarbias_alb.h
+colvarmodule.o: colvarmodule.cpp colvarmodule.h colvartypes.h \
+ colvarproxy.h colvarparse.h colvarvalue.h colvar.h colvarbias.h \
+ colvarbias_alb.h colvarbias_restraint.h colvarbias_meta.h colvargrid.h \
+ colvarbias_abf.h
 colvarparse.o: colvarparse.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarvalue.h colvarparse.h
+colvarscript.o: colvarscript.cpp colvarscript.h colvarmodule.h \
+ colvartypes.h colvarproxy.h colvarvalue.h colvar.h colvarparse.h \
+ colvarbias.h
+colvartypes.o: colvartypes.cpp colvarmodule.h colvartypes.h colvarproxy.h \
+ colvarparse.h colvarvalue.h
 colvarvalue.o: colvarvalue.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarvalue.h
 
diff --git a/lib/colvars/Makefile.g++ b/lib/colvars/Makefile.g++
index 80422be3a3..ffdbeaf19b 100644
--- a/lib/colvars/Makefile.g++
+++ b/lib/colvars/Makefile.g++
@@ -14,10 +14,12 @@ SHELL =		/bin/sh
 
 # ------ DEFINITIONS ------
 
-SRC = colvaratoms.cpp colvarbias_abf.cpp colvarbias.cpp colvarbias_meta.cpp \
- colvar.cpp colvarcomp_angles.cpp colvarcomp.cpp colvarcomp_coordnums.cpp   \
- colvarcomp_distances.cpp colvarcomp_protein.cpp colvarcomp_rotations.cpp   \
- colvargrid.cpp colvarmodule.cpp colvarparse.cpp colvarvalue.cpp colvarbias_alb.cpp
+SRC = colvaratoms.cpp colvarbias_abf.cpp colvarbias_alb.cpp colvarbias.cpp  \
+ colvarbias_meta.cpp colvarbias_restraint.cpp colvarcomp_angles.cpp         \
+ colvarcomp_coordnums.cpp colvarcomp.cpp colvarcomp_distances.cpp           \
+ colvarcomp_protein.cpp colvarcomp_rotations.cpp colvar.cpp colvargrid.cpp  \
+ colvarmodule.cpp colvarparse.cpp colvarscript.cpp colvartypes.cpp          \
+ colvarvalue.cpp
 
 LIB = libcolvars.a
 OBJ = $(SRC:.cpp=.o)
@@ -50,34 +52,30 @@ colvars_standalone: colvars_main.o colvarproxy_standalone.o $(LIB)
 
 # ------ DEPENDENCIES ------
 #
-colvars_main.o: colvars_main.cpp colvarmodule.h colvartypes.h colvarproxy.h \
- colvarproxy_standalone.h colvaratoms.h colvarparse.h colvarvalue.h
-colvarproxy_standalone.o: colvarproxy_standalone.cpp colvarmodule.h \
- colvartypes.h colvarproxy.h colvaratoms.h colvarparse.h colvarvalue.h \
- colvarproxy_standalone.h
 colvaratoms.o: colvaratoms.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarparse.h colvarvalue.h colvaratoms.h
 colvarbias_abf.o: colvarbias_abf.cpp colvarmodule.h colvartypes.h \
  colvarproxy.h colvar.h colvarvalue.h colvarparse.h colvarbias_abf.h \
  colvarbias.h colvargrid.h
 colvarbias_alb.o: colvarbias_alb.cpp colvarmodule.h colvartypes.h \
- colvar.h colvarvalue.h colvarparse.h colvarbias_alb.h \
- colvarbias.h
+ colvarproxy.h colvarbias_alb.h colvar.h colvarvalue.h colvarparse.h \
+ colvarbias_restraint.h colvarbias.h
 colvarbias.o: colvarbias.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarvalue.h colvarbias.h colvar.h colvarparse.h
 colvarbias_meta.o: colvarbias_meta.cpp colvar.h colvarmodule.h \
  colvartypes.h colvarproxy.h colvarvalue.h colvarparse.h \
  colvarbias_meta.h colvarbias.h colvargrid.h
-colvar.o: colvar.cpp colvarmodule.h colvartypes.h colvarproxy.h \
- colvarvalue.h colvarparse.h colvar.h colvarcomp.h colvaratoms.h
+colvarbias_restraint.o: colvarbias_restraint.cpp colvarmodule.h \
+ colvartypes.h colvarproxy.h colvarvalue.h colvarbias_restraint.h \
+ colvarbias.h colvar.h colvarparse.h
 colvarcomp_angles.o: colvarcomp_angles.cpp colvarmodule.h colvartypes.h \
  colvarproxy.h colvar.h colvarvalue.h colvarparse.h colvarcomp.h \
  colvaratoms.h
-colvarcomp.o: colvarcomp.cpp colvarmodule.h colvartypes.h colvarproxy.h \
- colvarvalue.h colvar.h colvarparse.h colvarcomp.h colvaratoms.h
 colvarcomp_coordnums.o: colvarcomp_coordnums.cpp colvarmodule.h \
  colvartypes.h colvarproxy.h colvarparse.h colvarvalue.h colvaratoms.h \
  colvar.h colvarcomp.h
+colvarcomp.o: colvarcomp.cpp colvarmodule.h colvartypes.h colvarproxy.h \
+ colvarvalue.h colvar.h colvarparse.h colvarcomp.h colvaratoms.h
 colvarcomp_distances.o: colvarcomp_distances.cpp colvarmodule.h \
  colvartypes.h colvarproxy.h colvarvalue.h colvarparse.h colvar.h \
  colvarcomp.h colvaratoms.h
@@ -87,14 +85,22 @@ colvarcomp_protein.o: colvarcomp_protein.cpp colvarmodule.h colvartypes.h \
 colvarcomp_rotations.o: colvarcomp_rotations.cpp colvarmodule.h \
  colvartypes.h colvarproxy.h colvarvalue.h colvarparse.h colvar.h \
  colvarcomp.h colvaratoms.h
+colvar.o: colvar.cpp colvarmodule.h colvartypes.h colvarproxy.h \
+ colvarvalue.h colvarparse.h colvar.h colvarcomp.h colvaratoms.h
 colvargrid.o: colvargrid.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarvalue.h colvarparse.h colvar.h colvarcomp.h colvaratoms.h \
  colvargrid.h
-colvarmodule.o: colvarmodule.cpp colvarmodule.h colvartypes.h colvarproxy.h \
- colvarparse.h colvarvalue.h colvar.h colvarbias.h colvarbias_meta.h \
- colvargrid.h colvarbias_abf.h colvarbias_alb.h
+colvarmodule.o: colvarmodule.cpp colvarmodule.h colvartypes.h \
+ colvarproxy.h colvarparse.h colvarvalue.h colvar.h colvarbias.h \
+ colvarbias_alb.h colvarbias_restraint.h colvarbias_meta.h colvargrid.h \
+ colvarbias_abf.h
 colvarparse.o: colvarparse.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarvalue.h colvarparse.h
+colvarscript.o: colvarscript.cpp colvarscript.h colvarmodule.h \
+ colvartypes.h colvarproxy.h colvarvalue.h colvar.h colvarparse.h \
+ colvarbias.h
+colvartypes.o: colvartypes.cpp colvarmodule.h colvartypes.h colvarproxy.h \
+ colvarparse.h colvarvalue.h
 colvarvalue.o: colvarvalue.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarvalue.h
 
diff --git a/lib/colvars/Makefile.mingw32-cross b/lib/colvars/Makefile.mingw32-cross
index a137fbbf84..d11465dacb 100644
--- a/lib/colvars/Makefile.mingw32-cross
+++ b/lib/colvars/Makefile.mingw32-cross
@@ -17,10 +17,12 @@ SHELL =		/bin/sh
 
 # ------ DEFINITIONS ------
 
-SRC = colvaratoms.cpp colvarbias_abf.cpp colvarbias.cpp colvarbias_meta.cpp \
- colvar.cpp colvarcomp_angles.cpp colvarcomp.cpp colvarcomp_coordnums.cpp   \
- colvarcomp_distances.cpp colvarcomp_protein.cpp colvarcomp_rotations.cpp   \
- colvargrid.cpp colvarmodule.cpp colvarparse.cpp colvarvalue.cpp colvarbias_alb.cpp
+SRC = colvaratoms.cpp colvarbias_abf.cpp colvarbias_alb.cpp colvarbias.cpp  \
+ colvarbias_meta.cpp colvarbias_restraint.cpp colvarcomp_angles.cpp         \
+ colvarcomp_coordnums.cpp colvarcomp.cpp colvarcomp_distances.cpp           \
+ colvarcomp_protein.cpp colvarcomp_rotations.cpp colvar.cpp colvargrid.cpp  \
+ colvarmodule.cpp colvarparse.cpp colvarscript.cpp colvartypes.cpp          \
+ colvarvalue.cpp
 
 DIR = Obj_mingw32/
 LIB = $(DIR)libcolvars.a
@@ -58,34 +60,30 @@ $(DIR)%.o: %.cpp
 
 # ------ DEPENDENCIES ------
 #
-$(DIR)colvars_main.o: colvars_main.cpp colvarmodule.h colvartypes.h colvarproxy.h \
- colvarproxy_standalone.h colvaratoms.h colvarparse.h colvarvalue.h
-$(DIR)colvarproxy_standalone.o: colvarproxy_standalone.cpp colvarmodule.h \
- colvartypes.h colvarproxy.h colvaratoms.h colvarparse.h colvarvalue.h \
- colvarproxy_standalone.h
 $(DIR)colvaratoms.o: colvaratoms.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarparse.h colvarvalue.h colvaratoms.h
 $(DIR)colvarbias_abf.o: colvarbias_abf.cpp colvarmodule.h colvartypes.h \
  colvarproxy.h colvar.h colvarvalue.h colvarparse.h colvarbias_abf.h \
  colvarbias.h colvargrid.h
 $(DIR)colvarbias_alb.o: colvarbias_alb.cpp colvarmodule.h colvartypes.h \
- colvar.h colvarvalue.h colvarparse.h colvarbias_alb.h \
- colvarbias.h
+ colvarproxy.h colvarbias_alb.h colvar.h colvarvalue.h colvarparse.h \
+ colvarbias_restraint.h colvarbias.h
 $(DIR)colvarbias.o: colvarbias.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarvalue.h colvarbias.h colvar.h colvarparse.h
 $(DIR)colvarbias_meta.o: colvarbias_meta.cpp colvar.h colvarmodule.h \
  colvartypes.h colvarproxy.h colvarvalue.h colvarparse.h \
  colvarbias_meta.h colvarbias.h colvargrid.h
-$(DIR)colvar.o: colvar.cpp colvarmodule.h colvartypes.h colvarproxy.h \
- colvarvalue.h colvarparse.h colvar.h colvarcomp.h colvaratoms.h
+$(DIR)colvarbias_restraint.o: colvarbias_restraint.cpp colvarmodule.h \
+ colvartypes.h colvarproxy.h colvarvalue.h colvarbias_restraint.h \
+ colvarbias.h colvar.h colvarparse.h
 $(DIR)colvarcomp_angles.o: colvarcomp_angles.cpp colvarmodule.h colvartypes.h \
  colvarproxy.h colvar.h colvarvalue.h colvarparse.h colvarcomp.h \
  colvaratoms.h
-$(DIR)colvarcomp.o: colvarcomp.cpp colvarmodule.h colvartypes.h colvarproxy.h \
- colvarvalue.h colvar.h colvarparse.h colvarcomp.h colvaratoms.h
 $(DIR)colvarcomp_coordnums.o: colvarcomp_coordnums.cpp colvarmodule.h \
  colvartypes.h colvarproxy.h colvarparse.h colvarvalue.h colvaratoms.h \
  colvar.h colvarcomp.h
+$(DIR)colvarcomp.o: colvarcomp.cpp colvarmodule.h colvartypes.h colvarproxy.h \
+ colvarvalue.h colvar.h colvarparse.h colvarcomp.h colvaratoms.h
 $(DIR)colvarcomp_distances.o: colvarcomp_distances.cpp colvarmodule.h \
  colvartypes.h colvarproxy.h colvarvalue.h colvarparse.h colvar.h \
  colvarcomp.h colvaratoms.h
@@ -95,14 +93,22 @@ $(DIR)colvarcomp_protein.o: colvarcomp_protein.cpp colvarmodule.h colvartypes.h
 $(DIR)colvarcomp_rotations.o: colvarcomp_rotations.cpp colvarmodule.h \
  colvartypes.h colvarproxy.h colvarvalue.h colvarparse.h colvar.h \
  colvarcomp.h colvaratoms.h
+$(DIR)colvar.o: colvar.cpp colvarmodule.h colvartypes.h colvarproxy.h \
+ colvarvalue.h colvarparse.h colvar.h colvarcomp.h colvaratoms.h
 $(DIR)colvargrid.o: colvargrid.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarvalue.h colvarparse.h colvar.h colvarcomp.h colvaratoms.h \
  colvargrid.h
-$(DIR)colvarmodule.o: colvarmodule.cpp colvarmodule.h colvartypes.h colvarproxy.h \
- colvarparse.h colvarvalue.h colvar.h colvarbias.h colvarbias_meta.h \
- colvargrid.h colvarbias_abf.h colvarbias_alb.h
+$(DIR)colvarmodule.o: colvarmodule.cpp colvarmodule.h colvartypes.h \
+ colvarproxy.h colvarparse.h colvarvalue.h colvar.h colvarbias.h \
+ colvarbias_alb.h colvarbias_restraint.h colvarbias_meta.h colvargrid.h \
+ colvarbias_abf.h
 $(DIR)colvarparse.o: colvarparse.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarvalue.h colvarparse.h
+$(DIR)colvarscript.o: colvarscript.cpp colvarscript.h colvarmodule.h \
+ colvartypes.h colvarproxy.h colvarvalue.h colvar.h colvarparse.h \
+ colvarbias.h
+$(DIR)colvartypes.o: colvartypes.cpp colvarmodule.h colvartypes.h colvarproxy.h \
+ colvarparse.h colvarvalue.h
 $(DIR)colvarvalue.o: colvarvalue.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarvalue.h
 
diff --git a/lib/colvars/Makefile.mingw64-cross b/lib/colvars/Makefile.mingw64-cross
index 6547d3b183..09a30ddb1a 100644
--- a/lib/colvars/Makefile.mingw64-cross
+++ b/lib/colvars/Makefile.mingw64-cross
@@ -17,10 +17,12 @@ SHELL =		/bin/sh
 
 # ------ DEFINITIONS ------
 
-SRC = colvaratoms.cpp colvarbias_abf.cpp colvarbias.cpp colvarbias_meta.cpp \
- colvar.cpp colvarcomp_angles.cpp colvarcomp.cpp colvarcomp_coordnums.cpp   \
- colvarcomp_distances.cpp colvarcomp_protein.cpp colvarcomp_rotations.cpp   \
- colvargrid.cpp colvarmodule.cpp colvarparse.cpp colvarvalue.cpp colvarbias_alb.cpp
+SRC = colvaratoms.cpp colvarbias_abf.cpp colvarbias_alb.cpp colvarbias.cpp  \
+ colvarbias_meta.cpp colvarbias_restraint.cpp colvarcomp_angles.cpp         \
+ colvarcomp_coordnums.cpp colvarcomp.cpp colvarcomp_distances.cpp           \
+ colvarcomp_protein.cpp colvarcomp_rotations.cpp colvar.cpp colvargrid.cpp  \
+ colvarmodule.cpp colvarparse.cpp colvarscript.cpp colvartypes.cpp          \
+ colvarvalue.cpp
 
 DIR = Obj_mingw64/
 LIB = $(DIR)libcolvars.a
@@ -57,34 +59,30 @@ $(DIR)%.o: %.cpp
 
 # ------ DEPENDENCIES ------
 #
-$(DIR)colvars_main.o: colvars_main.cpp colvarmodule.h colvartypes.h colvarproxy.h \
- colvarproxy_standalone.h colvaratoms.h colvarparse.h colvarvalue.h
-$(DIR)colvarproxy_standalone.o: colvarproxy_standalone.cpp colvarmodule.h \
- colvartypes.h colvarproxy.h colvaratoms.h colvarparse.h colvarvalue.h \
- colvarproxy_standalone.h
 $(DIR)colvaratoms.o: colvaratoms.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarparse.h colvarvalue.h colvaratoms.h
 $(DIR)colvarbias_abf.o: colvarbias_abf.cpp colvarmodule.h colvartypes.h \
  colvarproxy.h colvar.h colvarvalue.h colvarparse.h colvarbias_abf.h \
  colvarbias.h colvargrid.h
 $(DIR)colvarbias_alb.o: colvarbias_alb.cpp colvarmodule.h colvartypes.h \
- colvar.h colvarvalue.h colvarparse.h colvarbias_alb.h \
- colvarbias.h
+ colvarproxy.h colvarbias_alb.h colvar.h colvarvalue.h colvarparse.h \
+ colvarbias_restraint.h colvarbias.h
 $(DIR)colvarbias.o: colvarbias.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarvalue.h colvarbias.h colvar.h colvarparse.h
 $(DIR)colvarbias_meta.o: colvarbias_meta.cpp colvar.h colvarmodule.h \
  colvartypes.h colvarproxy.h colvarvalue.h colvarparse.h \
  colvarbias_meta.h colvarbias.h colvargrid.h
-$(DIR)colvar.o: colvar.cpp colvarmodule.h colvartypes.h colvarproxy.h \
- colvarvalue.h colvarparse.h colvar.h colvarcomp.h colvaratoms.h
+$(DIR)colvarbias_restraint.o: colvarbias_restraint.cpp colvarmodule.h \
+ colvartypes.h colvarproxy.h colvarvalue.h colvarbias_restraint.h \
+ colvarbias.h colvar.h colvarparse.h
 $(DIR)colvarcomp_angles.o: colvarcomp_angles.cpp colvarmodule.h colvartypes.h \
  colvarproxy.h colvar.h colvarvalue.h colvarparse.h colvarcomp.h \
  colvaratoms.h
-$(DIR)colvarcomp.o: colvarcomp.cpp colvarmodule.h colvartypes.h colvarproxy.h \
- colvarvalue.h colvar.h colvarparse.h colvarcomp.h colvaratoms.h
 $(DIR)colvarcomp_coordnums.o: colvarcomp_coordnums.cpp colvarmodule.h \
  colvartypes.h colvarproxy.h colvarparse.h colvarvalue.h colvaratoms.h \
  colvar.h colvarcomp.h
+$(DIR)colvarcomp.o: colvarcomp.cpp colvarmodule.h colvartypes.h colvarproxy.h \
+ colvarvalue.h colvar.h colvarparse.h colvarcomp.h colvaratoms.h
 $(DIR)colvarcomp_distances.o: colvarcomp_distances.cpp colvarmodule.h \
  colvartypes.h colvarproxy.h colvarvalue.h colvarparse.h colvar.h \
  colvarcomp.h colvaratoms.h
@@ -94,14 +92,22 @@ $(DIR)colvarcomp_protein.o: colvarcomp_protein.cpp colvarmodule.h colvartypes.h
 $(DIR)colvarcomp_rotations.o: colvarcomp_rotations.cpp colvarmodule.h \
  colvartypes.h colvarproxy.h colvarvalue.h colvarparse.h colvar.h \
  colvarcomp.h colvaratoms.h
+$(DIR)colvar.o: colvar.cpp colvarmodule.h colvartypes.h colvarproxy.h \
+ colvarvalue.h colvarparse.h colvar.h colvarcomp.h colvaratoms.h
 $(DIR)colvargrid.o: colvargrid.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarvalue.h colvarparse.h colvar.h colvarcomp.h colvaratoms.h \
  colvargrid.h
-$(DIR)colvarmodule.o: colvarmodule.cpp colvarmodule.h colvartypes.h colvarproxy.h \
- colvarparse.h colvarvalue.h colvar.h colvarbias.h colvarbias_meta.h \
- colvargrid.h colvarbias_abf.h colvarbias_alb.h
+$(DIR)colvarmodule.o: colvarmodule.cpp colvarmodule.h colvartypes.h \
+ colvarproxy.h colvarparse.h colvarvalue.h colvar.h colvarbias.h \
+ colvarbias_alb.h colvarbias_restraint.h colvarbias_meta.h colvargrid.h \
+ colvarbias_abf.h
 $(DIR)colvarparse.o: colvarparse.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarvalue.h colvarparse.h
+$(DIR)colvarscript.o: colvarscript.cpp colvarscript.h colvarmodule.h \
+ colvartypes.h colvarproxy.h colvarvalue.h colvar.h colvarparse.h \
+ colvarbias.h
+$(DIR)colvartypes.o: colvartypes.cpp colvarmodule.h colvartypes.h colvarproxy.h \
+ colvarparse.h colvarvalue.h
 $(DIR)colvarvalue.o: colvarvalue.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarvalue.h
 
diff --git a/lib/colvars/colvar.cpp b/lib/colvars/colvar.cpp
index 8838f55442..b47ef947cb 100644
--- a/lib/colvars/colvar.cpp
+++ b/lib/colvars/colvar.cpp
@@ -1,4 +1,4 @@
-// -*- c++ -*-
+/// -*- c++ -*-
 
 #include "colvarmodule.h"
 #include "colvarvalue.h"
@@ -13,21 +13,20 @@
 
 colvar::colvar (std::string const &conf)
 {
+  size_t i;
   cvm::log ("Initializing a new collective variable.\n");
 
   get_keyval (conf, "name", this->name,
               (std::string ("colvar")+cvm::to_str (cvm::colvars.size()+1)));
 
-  for (std::vector<colvar *>::iterator cvi = cvm::colvars.begin();
-       cvi < cvm::colvars.end();
-       cvi++) {
-    if ((*cvi)->name == this->name)
-      cvm::fatal_error ("Error: this colvar cannot have the same name, \""+this->name+
-                        "\", as another colvar.\n");
+  if (cvm::colvar_by_name (this->name) != NULL) {
+     cvm::error ("Error: this colvar cannot have the same name, \""+this->name+
+                      "\", as another colvar.\n",
+               INPUT_ERROR);
   }
 
   // all tasks disabled by default
-  for (size_t i = 0; i < task_ntot; i++) {
+  for (i = 0; i < task_ntot; i++) {
     tasks[i] = false;
   }
 
@@ -57,19 +56,21 @@ colvar::colvar (std::string const &conf)
         cvcp->check_keywords (def_conf, def_config_key);                \
         cvm::decrease_depth();                                          \
       } else {                                                          \
-        cvm::fatal_error ("Error: in allocating component \""           \
-                          def_config_key"\".\n");                       \
+        cvm::error ("Error: in allocating component \""                 \
+                          def_config_key"\".\n",                        \
+                          MEMORY_ERROR);                                \
       }                                                                 \
       if ( (cvcp->period != 0.0) || (cvcp->wrap_center != 0.0) ) {      \
         if ( (cvcp->function_type != std::string ("distance_z")) &&     \
              (cvcp->function_type != std::string ("dihedral")) &&       \
              (cvcp->function_type != std::string ("spin_angle")) ) {    \
-          cvm::fatal_error ("Error: invalid use of period and/or "      \
+          cvm::error ("Error: invalid use of period and/or "            \
                             "wrapAround in a \""+                       \
                             std::string (def_config_key)+               \
                             "\" component.\n"+                          \
                             "Period: "+cvm::to_str(cvcp->period) +      \
-                        " wrapAround: "+cvm::to_str(cvcp->wrap_center));\
+                        " wrapAround: "+cvm::to_str(cvcp->wrap_center), \
+                        INPUT_ERROR);                                   \
         }                                                               \
       }                                                                 \
       if ( ! cvcs.back()->name.size())                                  \
@@ -120,6 +121,8 @@ colvar::colvar (std::string const &conf)
   initialize_components ("orientation",      "orientation",    orientation);
   initialize_components ("orientation "
                          "angle",            "orientationAngle",orientation_angle);
+  initialize_components ("orientation "
+                         "projection",       "orientationProj",orientation_proj);
   initialize_components ("tilt",             "tilt",           tilt);
   initialize_components ("spin angle",       "spinAngle",      spin_angle);
 
@@ -135,9 +138,11 @@ colvar::colvar (std::string const &conf)
                                              "inertiaZ",       inertia_z);
   initialize_components ("eigenvector",      "eigenvector",    eigenvector);
 
-  if (!cvcs.size())
-    cvm::fatal_error ("Error: no valid components were provided "
-                      "for this collective variable.\n");
+  if (!cvcs.size()) {
+    cvm::error ("Error: no valid components were provided "
+                      "for this collective variable.\n",
+              INPUT_ERROR);
+  }
 
   cvm::log ("All components initialized.\n");
 
@@ -165,7 +170,7 @@ colvar::colvar (std::string const &conf)
   }
 
   // check the available features of each cvc
-  for (size_t i = 0; i < cvcs.size(); i++) {
+  for (i = 0; i < cvcs.size(); i++) {
 
     if ((cvcs[i])->b_debug_gradients)
       enable (task_gradients);
@@ -200,7 +205,7 @@ colvar::colvar (std::string const &conf)
 
     for (size_t j = i; j < cvcs.size(); j++) {
       if ( (cvcs[i])->type() != (cvcs[j])->type() ) {
-        cvm::fatal_error ("ERROR: you are definining this collective variable "
+        cvm::log ("ERROR: you are definining this collective variable "
                           "by using components of different types, \""+
                           colvarvalue::type_desc[(cvcs[i])->type()]+
                           "\" and \""+
@@ -208,6 +213,7 @@ colvar::colvar (std::string const &conf)
                           "\". "
                           "You must use the same type in order to "
                           " sum them together.\n");
+        cvm::set_error_bits(INPUT_ERROR);
       }
     }
   }
@@ -225,8 +231,9 @@ colvar::colvar (std::string const &conf)
   }
 
   get_keyval (conf, "width", width, 1.0);
-  if (width <= 0.0)
-    cvm::fatal_error ("Error: \"width\" must be positive.\n");
+  if (width <= 0.0) {
+    cvm::error("Error: \"width\" must be positive.\n", INPUT_ERROR);
+  }
 
   lower_boundary.type (this->type());
   lower_wall.type     (this->type());
@@ -267,19 +274,21 @@ colvar::colvar (std::string const &conf)
   // consistency checks for boundaries and walls
   if (tasks[task_lower_boundary] && tasks[task_upper_boundary]) {
     if (lower_boundary >= upper_boundary) {
-      cvm::fatal_error ("Error: the upper boundary, "+
+      cvm::error ("Error: the upper boundary, "+
                         cvm::to_str (upper_boundary)+
                         ", is not higher than the lower boundary, "+
-                        cvm::to_str (lower_boundary)+".\n");
+                        cvm::to_str (lower_boundary)+".\n",
+                INPUT_ERROR);
     }
   }
 
   if (tasks[task_lower_wall] && tasks[task_upper_wall]) {
     if (lower_wall >= upper_wall) {
-      cvm::fatal_error ("Error: the upper wall, "+
+      cvm::error ("Error: the upper wall, "+
                         cvm::to_str (upper_wall)+
                         ", is not higher than the lower wall, "+
-                        cvm::to_str (lower_wall)+".\n");
+                        cvm::to_str (lower_wall)+".\n",
+                INPUT_ERROR);
     }
 
     if (dist2 (lower_wall, upper_wall) < 1.0E-12) {
@@ -292,14 +301,16 @@ colvar::colvar (std::string const &conf)
 
   get_keyval (conf, "expandBoundaries", expand_boundaries, false);
   if (expand_boundaries && periodic_boundaries()) {
-    cvm::fatal_error ("Error: trying to expand boundaries that already "
-                      "cover a whole period of a periodic colvar.\n");
+    cvm::error ("Error: trying to expand boundaries that already "
+                      "cover a whole period of a periodic colvar.\n",
+              INPUT_ERROR);
   }
   if (expand_boundaries && hard_lower_boundary && hard_upper_boundary) {
-    cvm::fatal_error ("Error: inconsistent configuration "
+    cvm::error ("Error: inconsistent configuration "
                       "(trying to expand boundaries with both "
-                      "hardLowerBoundary and hardUpperBoundary enabled).\n");
-  }
+                      "hardLowerBoundary and hardUpperBoundary enabled).\n",
+              INPUT_ERROR);
+}
 
   {
     bool b_extended_lagrangian;
@@ -320,21 +331,24 @@ colvar::colvar (std::string const &conf)
       const bool found = get_keyval (conf, "extendedTemp", temp, cvm::temperature());
       if (temp <= 0.0) {
         if (found)
-          cvm::fatal_error ("Error: \"extendedTemp\" must be positive.\n");
+          cvm::log ("Error: \"extendedTemp\" must be positive.\n");
         else
-          cvm::fatal_error ("Error: a positive temperature must be provided, either "
-                            "by enabling a thermostat, or through \"extendedTemp\".\n");
+          cvm::error ("Error: a positive temperature must be provided, either "
+                            "by enabling a thermostat, or through \"extendedTemp\".\n",
+                      INPUT_ERROR);
       }
 
-      get_keyval (conf, "extendedFluctuation", tolerance, width);
-      if (tolerance <= 0.0)
-        cvm::fatal_error ("Error: \"extendedFluctuation\" must be positive.\n");
+      get_keyval (conf, "extendedFluctuation", tolerance);
+      if (tolerance <= 0.0) {
+        cvm::error("Error: \"extendedFluctuation\" must be positive.\n", INPUT_ERROR);
+      }
       ext_force_k = cvm::boltzmann() * temp / (tolerance * tolerance);
       cvm::log ("Computed extended system force constant: " + cvm::to_str(ext_force_k) + " kcal/mol/U^2");
 
       get_keyval (conf, "extendedTimeConstant", period, 200.0);
-      if (period <= 0.0)
-        cvm::fatal_error ("Error: \"extendedTimeConstant\" must be positive.\n");
+      if (period <= 0.0) {
+        cvm::error("Error: \"extendedTimeConstant\" must be positive.\n", INPUT_ERROR);
+      }
       ext_mass = (cvm::boltzmann() * temp * period * period)
                  / (4.0 * PI * PI * tolerance * tolerance);
       cvm::log ("Computed fictitious mass: " + cvm::to_str(ext_mass) + " kcal/mol/(U/fs)^2   (U: colvar unit)");
@@ -348,8 +362,9 @@ colvar::colvar (std::string const &conf)
       }
 
       get_keyval (conf, "extendedLangevinDamping", ext_gamma, 1.0);
-      if (ext_gamma < 0.0)
-        cvm::fatal_error ("Error: \"extendedLangevinDamping\" may not be negative.\n");
+      if (ext_gamma < 0.0) {
+        cvm::error("Error: \"extendedLangevinDamping\" may not be negative.\n", INPUT_ERROR);
+      }
       if (ext_gamma != 0.0) {
         enable (task_langevin);
         ext_gamma *= 1.0e-3; // convert from ps-1 to fs-1
@@ -414,7 +429,15 @@ void colvar::build_atom_list (void)
 
   temp_id_list.sort();
   temp_id_list.unique();
-  atom_ids = std::vector<int> (temp_id_list.begin(), temp_id_list.end());
+
+  // atom_ids = std::vector<int> (temp_id_list.begin(), temp_id_list.end());
+  unsigned int id_i = 0;
+  std::list<int>::iterator li;
+  for (li = temp_id_list.begin(); li != temp_id_list.end(); ++li) {
+    atom_ids[id_i] = *li;
+    id_i++;
+  }
+
   temp_id_list.clear();
 
   atomic_gradients.resize (atom_ids.size());
@@ -427,7 +450,7 @@ void colvar::build_atom_list (void)
 }
 
 
-void colvar::parse_analysis (std::string const &conf)
+int colvar::parse_analysis (std::string const &conf)
 {
 
   //   if (cvm::debug())
@@ -443,8 +466,9 @@ void colvar::parse_analysis (std::string const &conf)
     get_keyval (conf, "runAveLength", runave_length, 1000);
     get_keyval (conf, "runAveStride", runave_stride, 1);
 
-    if ((cvm::restart_out_freq % runave_stride) != 0)
-      cvm::fatal_error ("Error: runAveStride must be commensurate with the restart frequency.\n");
+    if ((cvm::restart_out_freq % runave_stride) != 0) {
+      cvm::error("Error: runAveStride must be commensurate with the restart frequency.\n", INPUT_ERROR);
+    }
 
     std::string runave_outfile;
     get_keyval (conf, "runAveOutputFile", runave_outfile,
@@ -484,30 +508,33 @@ void colvar::parse_analysis (std::string const &conf)
       acf_type = acf_vel;
       enable (task_fdiff_velocity);
       if (acf_colvar_name.size())
-        (cvm::colvar_p (acf_colvar_name))->enable (task_fdiff_velocity);
+        (cvm::colvar_by_name (acf_colvar_name))->enable (task_fdiff_velocity);
     } else if (acf_type_str == to_lower_cppstr (std::string ("coordinate_p2"))) {
       acf_type = acf_p2coor;
     } else {
-      cvm::fatal_error ("Unknown type of correlation function, \""+
+      cvm::log ("Unknown type of correlation function, \""+
                         acf_type_str+"\".\n");
+      cvm::set_error_bits(INPUT_ERROR);
     }
 
     get_keyval (conf, "corrFuncOffset", acf_offset, 0);
     get_keyval (conf, "corrFuncLength", acf_length, 1000);
     get_keyval (conf, "corrFuncStride", acf_stride, 1);
 
-    if ((cvm::restart_out_freq % acf_stride) != 0)
-      cvm::fatal_error ("Error: corrFuncStride must be commensurate with the restart frequency.\n");
+    if ((cvm::restart_out_freq % acf_stride) != 0) {
+      cvm::error("Error: corrFuncStride must be commensurate with the restart frequency.\n", INPUT_ERROR);
+    }
 
     get_keyval (conf, "corrFuncNormalize", acf_normalize, true);
     get_keyval (conf, "corrFuncOutputFile", acf_outfile,
                 std::string (cvm::output_prefix+"."+this->name+
                              ".corrfunc.dat"));
   }
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 }
 
 
-void colvar::enable (colvar::task const &t)
+int colvar::enable (colvar::task const &t)
 {
   switch (t) {
 
@@ -528,13 +555,17 @@ void colvar::enable (colvar::task const &t)
     if ( !tasks[task_extended_lagrangian] ) {
       enable (task_gradients);
 
-      if (!b_Jacobian_force)
-        cvm::fatal_error ("Error: colvar \""+this->name+
-                          "\" does not have Jacobian forces implemented.\n");
-      if (!b_linear)
-        cvm::fatal_error ("Error: colvar \""+this->name+
+      if (!b_Jacobian_force) {
+        cvm::error ("Error: colvar \""+this->name+
+                          "\" does not have Jacobian forces implemented.\n",
+                  INPUT_ERROR);
+      }
+      if (!b_linear) {
+        cvm::error ("Error: colvar \""+this->name+
                           "\" must be defined as a linear combination "
-                          "to calculate the Jacobian force.\n");
+                          "to calculate the Jacobian force.\n",
+                  INPUT_ERROR);
+      }
       if (cvm::debug())
         cvm::log ("Enabling calculation of the Jacobian force "
                   "on this colvar.\n");
@@ -545,9 +576,10 @@ void colvar::enable (colvar::task const &t)
   case task_system_force:
     if (!tasks[task_extended_lagrangian]) {
       if (!b_inverse_gradients) {
-        cvm::fatal_error ("Error: one or more of the components of "
+        cvm::error ("Error: one or more of the components of "
                           "colvar \""+this->name+
-                          "\" does not support system force calculation.\n");
+                          "\" does not support system force calculation.\n",
+                  INPUT_ERROR);
       }
       cvm::request_system_force();
     }
@@ -573,9 +605,11 @@ void colvar::enable (colvar::task const &t)
     break;
 
   case task_grid:
-    if (this->type() != colvarvalue::type_scalar)
-      cvm::fatal_error ("Cannot calculate a grid for collective variable, \""+
-                        this->name+"\", because its value is not a scalar number.\n");
+    if (this->type() != colvarvalue::type_scalar) {
+      cvm::error ("Cannot calculate a grid for collective variable, \""+
+                        this->name+"\", because its value is not a scalar number.\n",
+                  INPUT_ERROR);
+    }
     break;
 
   case task_extended_lagrangian:
@@ -586,8 +620,9 @@ void colvar::enable (colvar::task const &t)
   case task_lower_boundary:
   case task_upper_boundary:
     if (this->type() != colvarvalue::type_scalar) {
-      cvm::fatal_error ("Error: this colvar is not a scalar value "
-                        "and cannot produce a grid.\n");
+      cvm::error ("Error: this colvar is not a scalar value "
+                        "and cannot produce a grid.\n",
+                INPUT_ERROR);
     }
     break;
 
@@ -605,19 +640,21 @@ void colvar::enable (colvar::task const &t)
     break;
 
   case task_collect_gradients:
-    if (this->type() != colvarvalue::type_scalar)
-      cvm::fatal_error ("Collecting atomic gradients for non-scalar collective variable \""+
-                        this->name+"\" is not yet implemented.\n");
+    if (this->type() != colvarvalue::type_scalar) {
+      cvm::error ("Collecting atomic gradients for non-scalar collective variable \""+
+                        this->name+"\" is not yet implemented.\n",
+                  INPUT_ERROR);
+    }
+
     enable (task_gradients);
     if (atom_ids.size() == 0) {
       build_atom_list();
     }
     break;
-
   }
 
-
   tasks[t] = true;
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 }
 
 
@@ -689,6 +726,16 @@ colvar::~colvar()
   for (size_t i = 0; i < cvcs.size(); i++) {
     delete cvcs[i];
   }
+
+  // remove reference to this colvar from the CVM
+  for (std::vector<colvar *>::iterator cvi = cvm::colvars.begin();
+       cvi != cvm::colvars.end();
+       ++cvi) {
+    if ( *cvi == this) {
+      cvm::colvars.erase (cvi);
+      break;
+    }
+  }
 }
 
 
@@ -798,7 +845,7 @@ void colvar::calc()
 
     if (tasks[task_collect_gradients]) {
       // Collect the atomic gradients inside colvar object
-      for (int a = 0; a < atomic_gradients.size(); a++) {
+      for (unsigned int a = 0; a < atomic_gradients.size(); a++) {
         atomic_gradients[a].reset();
       }
       for (size_t i = 0; i < cvcs.size(); i++) {
@@ -840,7 +887,11 @@ void colvar::calc()
 
     ft.reset();
 
-    if(!tasks[task_extended_lagrangian] && (cvm::step_relative() > 0)) {
+    // if(!tasks[task_extended_lagrangian] && (cvm::step_relative() > 0)) {
+    // Disabled check to allow for explicit system force calculation
+    // even with extended Lagrangian
+
+    if(cvm::step_relative() > 0) {
       // get from the cvcs the system forces from the PREVIOUS step
       for (size_t i = 0; i < cvcs.size(); i++) {
         (cvcs[i])->calc_force_invgrads();
@@ -949,15 +1000,15 @@ cvm::real colvar::update()
   }
 
   if (tasks[task_Jacobian_force]) {
-
+    size_t i;
     cvm::increase_depth();
-    for (size_t i = 0; i < cvcs.size(); i++) {
+    for (i = 0; i < cvcs.size(); i++) {
       (cvcs[i])->calc_Jacobian_derivative();
     }
     cvm::decrease_depth();
 
     fj.reset();
-    for (size_t i = 0; i < cvcs.size(); i++) {
+    for (i = 0; i < cvcs.size(); i++) {
       // linear combination is assumed
       fj += 1.0 / ( cvm::real (cvcs.size()) *  cvm::real ((cvcs[i])->sup_coeff) ) *
         (cvcs[i])->Jacobian_derivative();
@@ -1052,10 +1103,11 @@ void colvar::communicate_forces()
 bool colvar::periodic_boundaries (colvarvalue const &lb, colvarvalue const &ub) const
 {
   if ( (!tasks[task_lower_boundary]) || (!tasks[task_upper_boundary]) ) {
-    cvm::fatal_error ("Error: requesting to histogram the "
+    cvm::log ("Error: requesting to histogram the "
                       "collective variable \""+this->name+"\", but a "
                       "pair of lower and upper boundaries must be "
                       "defined.\n");
+    cvm::set_error_bits(INPUT_ERROR);
   }
 
   if (period > 0.0) {
@@ -1071,7 +1123,7 @@ bool colvar::periodic_boundaries (colvarvalue const &lb, colvarvalue const &ub)
 bool colvar::periodic_boundaries() const
 {
   if ( (!tasks[task_lower_boundary]) || (!tasks[task_upper_boundary]) ) {
-    cvm::fatal_error ("Error: requesting to histogram the "
+    cvm::error ("Error: requesting to histogram the "
                       "collective variable \""+this->name+"\", but a "
                       "pair of lower and upper boundaries must be "
                       "defined.\n");
@@ -1132,11 +1184,11 @@ std::istream & colvar::read_restart (std::istream &is)
     if ( (get_keyval (conf, "name", check_name,
                       std::string (""), colvarparse::parse_silent)) &&
          (check_name != name) )  {
-      cvm::fatal_error ("Error: the state file does not match the "
+      cvm::error ("Error: the state file does not match the "
                         "configuration file, at colvar \""+name+"\".\n");
     }
     if (check_name.size() == 0) {
-      cvm::fatal_error ("Error: Collective variable in the "
+      cvm::error ("Error: Collective variable in the "
                         "restart file without any identifier.\n");
     }
   }
@@ -1383,7 +1435,7 @@ std::ostream & colvar::write_traj (std::ostream &os)
   return os;
 }
 
-void colvar::write_output_files()
+int colvar::write_output_files()
 {
   if (cvm::b_analysis) {
 
@@ -1391,8 +1443,9 @@ void colvar::write_output_files()
       cvm::log ("Writing acf to file \""+acf_outfile+"\".\n");
 
       std::ofstream acf_os (acf_outfile.c_str());
-      if (! acf_os.good())
-        cvm::fatal_error ("Cannot open file \""+acf_outfile+"\".\n");
+      if (! acf_os.good()) {
+        cvm::error("Cannot open file \""+acf_outfile+"\".\n", FILE_ERROR);
+      }
       write_acf (acf_os);
       acf_os.close();
     }
@@ -1401,6 +1454,7 @@ void colvar::write_output_files()
       runave_os.close();
     }
   }
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 }
 
 
@@ -1436,7 +1490,7 @@ inline void history_incr (std::list< std::list<colvarvalue> >           &history
 }
 
 
-void colvar::calc_acf()
+int colvar::calc_acf()
 {
   // using here an acf_stride-long list of vectors for either
   // coordinates (acf_x_history) or velocities (acf_v_history); each vector can
@@ -1444,17 +1498,19 @@ void colvar::calc_acf()
   // representation but separated by acf_stride in the time series;
   // the pointer to each vector is changed at every step
 
-  if (! (acf_x_history.size() || acf_v_history.size()) ) {
+  if (acf_x_history.empty() && acf_v_history.empty()) {
 
     // first-step operations
 
     colvar *cfcv = (acf_colvar_name.size() ?
-                    cvm::colvar_p (acf_colvar_name) :
+                    cvm::colvar_by_name (acf_colvar_name) :
                     this);
-    if (cfcv->type() != this->type())
-      cvm::fatal_error ("Error: correlation function between \""+cfcv->name+
+    if (cfcv->type() != this->type()) {
+      cvm::error ("Error: correlation function between \""+cfcv->name+
                         "\" and \""+this->name+"\" cannot be calculated, "
-                        "because their value types are different.\n");
+                        "because their value types are different.\n",
+                        INPUT_ERROR);
+    }
     acf_nframes = 0;
 
     cvm::log ("Colvar \""+this->name+"\": initializing ACF calculation.\n");
@@ -1462,11 +1518,12 @@ void colvar::calc_acf()
     if (acf.size() < acf_length+1)
       acf.resize (acf_length+1, 0.0);
 
+    size_t i;
     switch (acf_type) {
 
     case acf_vel:
       // allocate space for the velocities history
-      for (size_t i = 0; i < acf_stride; i++) {
+      for (i = 0; i < acf_stride; i++) {
         acf_v_history.push_back (std::list<colvarvalue>());
       }
       acf_v_history_p = acf_v_history.begin();
@@ -1475,7 +1532,7 @@ void colvar::calc_acf()
     case acf_coor:
     case acf_p2coor:
       // allocate space for the coordinates history
-      for (size_t i = 0; i < acf_stride; i++) {
+      for (i = 0; i < acf_stride; i++) {
         acf_x_history.push_back (std::list<colvarvalue>());
       }
       acf_x_history_p = acf_x_history.begin();
@@ -1488,7 +1545,7 @@ void colvar::calc_acf()
   } else {
 
     colvar *cfcv = (acf_colvar_name.size() ?
-                    cvm::colvar_p (acf_colvar_name) :
+                    cvm::colvar_by_name (acf_colvar_name) :
                     this);
 
     switch (acf_type) {
@@ -1532,10 +1589,11 @@ void colvar::calc_acf()
     // set it for the next step
     x_old = x;
   }
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 }
 
 
-void colvar::calc_vel_acf (std::list<colvarvalue> &v_list,
+int colvar::calc_vel_acf (std::list<colvarvalue> &v_list,
                            colvarvalue const      &v)
 {
   // loop over stored velocities and add to the ACF, but only the
@@ -1545,10 +1603,11 @@ void colvar::calc_vel_acf (std::list<colvarvalue> &v_list,
     std::vector<cvm::real>::iterator acf_i = acf.begin();
 
     for (size_t i = 0; i < acf_offset; i++)
-      vs_i++;
+      ++vs_i;
 
     // current vel with itself
-    *(acf_i++) += v.norm2();
+    *(acf_i) += v.norm2();
+    ++acf_i;
 
     // inner products of previous velocities with current (acf_i and
     // vs_i are updated)
@@ -1556,6 +1615,7 @@ void colvar::calc_vel_acf (std::list<colvarvalue> &v_list,
 
     acf_nframes++;
   }
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 }
 
 
@@ -1568,7 +1628,7 @@ void colvar::calc_coor_acf (std::list<colvarvalue> &x_list,
     std::vector<cvm::real>::iterator acf_i = acf.begin();
 
     for (size_t i = 0; i < acf_offset; i++)
-      xs_i++;
+      ++xs_i;
 
     *(acf_i++) += x.norm2();
 
@@ -1589,7 +1649,7 @@ void colvar::calc_p2coor_acf (std::list<colvarvalue> &x_list,
     std::vector<cvm::real>::iterator acf_i = acf.begin();
 
     for (size_t i = 0; i < acf_offset; i++)
-      xs_i++;
+      ++xs_i;
 
     // value of P2(0) = 1
     *(acf_i++) += 1.0;
@@ -1617,7 +1677,7 @@ void colvar::write_acf (std::ostream &os)
   cvm::real const acf_norm = acf.front() / cvm::real (acf_nframes);
   std::vector<cvm::real>::iterator acf_i;
   size_t it = acf_offset;
-  for (acf_i = acf.begin(); acf_i != acf.end(); acf_i++) {
+  for (acf_i = acf.begin(); acf_i != acf.end(); ++acf_i) {
     os << std::setw (cvm::it_width) << acf_stride * (it++) << " "
        << std::setprecision (cvm::cv_prec)
        << std::setw (cvm::cv_width)
@@ -1630,7 +1690,7 @@ void colvar::write_acf (std::ostream &os)
 
 void colvar::calc_runave()
 {
-  if (!x_history.size()) {
+  if (x_history.empty()) {
 
     runave.type (x.type());
     runave.reset();
@@ -1653,8 +1713,9 @@ void colvar::calc_runave()
       if ((*x_history_p).size() >= runave_length-1) {
 
         runave = x;
-        for (std::list<colvarvalue>::iterator xs_i = (*x_history_p).begin();
-             xs_i != (*x_history_p).end(); xs_i++) {
+        std::list<colvarvalue>::iterator xs_i;
+        for (xs_i = (*x_history_p).begin();
+             xs_i != (*x_history_p).end(); ++xs_i) {
           runave += (*xs_i);
         }
         runave *= 1.0 / cvm::real (runave_length);
@@ -1662,8 +1723,8 @@ void colvar::calc_runave()
 
         runave_variance = 0.0;
         runave_variance += this->dist2 (x, runave);
-        for (std::list<colvarvalue>::iterator xs_i = (*x_history_p).begin();
-             xs_i != (*x_history_p).end(); xs_i++) {
+        for (xs_i = (*x_history_p).begin();
+             xs_i != (*x_history_p).end(); ++xs_i) {
           runave_variance += this->dist2 (x, (*xs_i));
         }
         runave_variance *= 1.0 / cvm::real (runave_length-1);
diff --git a/lib/colvars/colvar.h b/lib/colvars/colvar.h
index 6f6692e904..a78a5dcd85 100644
--- a/lib/colvars/colvar.h
+++ b/lib/colvars/colvar.h
@@ -1,4 +1,4 @@
-// -*- c++ -*-
+/// -*- c++ -*-
 
 #ifndef COLVAR_H
 #define COLVAR_H
@@ -155,6 +155,8 @@ public:
   /// Tasks performed by this colvar
   bool tasks[task_ntot];
 
+  /// List of biases that depend on this colvar
+  std::vector<colvarbias *> biases;
 protected:
 
 
@@ -283,7 +285,7 @@ public:
   colvar (std::string const &conf);
 
   /// Enable the specified task
-  void enable (colvar::task const &t);
+  int enable (colvar::task const &t);
 
   /// Disable the specified task
   void disable (colvar::task const &t);
@@ -355,7 +357,7 @@ public:
 
 
   /// Read the analysis tasks
-  void parse_analysis (std::string const &conf);
+  int parse_analysis (std::string const &conf);
   /// Perform analysis tasks
   void analyse();
 
@@ -374,7 +376,7 @@ public:
   std::ostream & write_restart (std::ostream &os);
 
   /// Write output files (if defined, e.g. in analysis mode)
-  void write_output_files();
+  int write_output_files();
 
 
 protected:
@@ -430,7 +432,7 @@ protected:
   acf_type_e             acf_type;
 
   /// \brief Velocity ACF, scalar product between v(0) and v(t)
-  void calc_vel_acf (std::list<colvarvalue> &v_history,
+  int calc_vel_acf (std::list<colvarvalue> &v_history,
                      colvarvalue const      &v);
 
   /// \brief Coordinate ACF, scalar product between x(0) and x(t)
@@ -444,7 +446,7 @@ protected:
                         colvarvalue const      &x);
 
   /// Calculate the auto-correlation function (ACF)
-  void calc_acf();
+  int calc_acf();
   /// Save the ACF to a file
   void write_acf (std::ostream &os);
 
@@ -485,6 +487,7 @@ public:
   class h_bond;
   class rmsd;
   class orientation_angle;
+  class orientation_proj;
   class tilt;
   class spin_angle;
   class gyration;
@@ -523,20 +526,6 @@ public:
   }
 };
 
-
-inline colvar * cvm::colvar_p (std::string const &name)
-{
-  for (std::vector<colvar *>::iterator cvi = cvm::colvars.begin();
-       cvi != cvm::colvars.end();
-       cvi++) {
-    if ((*cvi)->name == name) {
-      return (*cvi);
-    }
-  }
-  return NULL;
-}
-
-
 inline colvarvalue::Type colvar::type() const
 {
   return x.type();
diff --git a/lib/colvars/colvaratoms.cpp b/lib/colvars/colvaratoms.cpp
index 11b5b8e14c..ef4f0ee13b 100644
--- a/lib/colvars/colvaratoms.cpp
+++ b/lib/colvars/colvaratoms.cpp
@@ -1,3 +1,5 @@
+/// -*- c++ -*-
+
 #include "colvarmodule.h"
 #include "colvarparse.h"
 #include "colvaratoms.h"
@@ -45,7 +47,7 @@ cvm::atom_group::atom_group (std::vector<cvm::atom> const &atoms)
 cvm::atom_group::atom_group()
   : b_dummy (false), b_center (false), b_rotate (false),
     b_fit_gradients (false), ref_pos_group (NULL),
-    noforce (false)
+    noforce (false), b_user_defined_fit (false)
 {
   total_mass = 0.0;
 }
@@ -63,7 +65,7 @@ cvm::atom_group::~atom_group()
 void cvm::atom_group::add_atom (cvm::atom const &a)
 {
   if (b_dummy) {
-    cvm::fatal_error ("Error: cannot add atoms to a dummy group.\n");
+    cvm::error ("Error: cannot add atoms to a dummy group.\n", INPUT_ERROR);
   } else {
     this->push_back (a);
     total_mass += a.mass;
@@ -83,7 +85,7 @@ void cvm::atom_group::reset_mass(std::string &name, int i, int j)
             " atoms: total mass = "+cvm::to_str (this->total_mass)+".\n");
 }
 
-void cvm::atom_group::parse (std::string const &conf,
+int cvm::atom_group::parse (std::string const &conf,
                              char const        *key)
 {
   std::string group_conf;
@@ -98,9 +100,10 @@ void cvm::atom_group::parse (std::string const &conf,
   save_delimiters = true;
 
   if (group_conf.size() == 0) {
-    cvm::fatal_error ("Error: atom group \""+
-                      std::string (key)+"\" is set, but "
-                      "has no definition.\n");
+    cvm::error ("Error: atom group \""+std::string (key)+
+                "\" is set, but has no definition.\n",
+                INPUT_ERROR);
+    return COLVARS_ERROR;
   }
 
   cvm::increase_depth();
@@ -135,9 +138,11 @@ void cvm::atom_group::parse (std::string const &conf,
         for (size_t i = 0; i < atom_indexes.size(); i++) {
           this->push_back (cvm::atom (atom_indexes[i]));
         }
-      } else
-        cvm::fatal_error ("Error: no numbers provided for \""
-                          "atomNumbers\".\n");
+      } else {
+        cvm::error ("Error: no numbers provided for \""
+                    "atomNumbers\".\n", INPUT_ERROR);
+        return COLVARS_ERROR;
+      }
 
       atom_indexes.clear();
     }
@@ -147,13 +152,15 @@ void cvm::atom_group::parse (std::string const &conf,
       // use an index group from the index file read globally
       std::list<std::string>::iterator names_i = cvm::index_group_names.begin();
       std::list<std::vector<int> >::iterator index_groups_i = cvm::index_groups.begin();
-      for ( ; names_i != cvm::index_group_names.end() ; names_i++, index_groups_i++) {
+      for ( ; names_i != cvm::index_group_names.end() ; ++names_i, ++index_groups_i) {
         if (*names_i == index_group_name)
           break;
       }
       if (names_i == cvm::index_group_names.end()) {
-        cvm::fatal_error ("Error: could not find index group "+
-                          index_group_name+" among those provided by the index file.\n");
+        cvm::error ("Error: could not find index group "+
+                    index_group_name+" among those provided by the index file.\n",
+                    INPUT_ERROR);
+        return COLVARS_ERROR;
       }
       this->reserve (index_groups_i->size());
       for (size_t i = 0; i < index_groups_i->size(); i++) {
@@ -183,20 +190,19 @@ void cvm::atom_group::parse (std::string const &conf,
         }
       }
 
-      cvm::fatal_error ("Error: no valid definition for \""
-                        "atomNumbersRange\", \""+
-                        range_conf+"\".\n");
+      cvm::error ("Error: no valid definition for \"atomNumbersRange\", \""+
+                    range_conf+"\".\n", INPUT_ERROR);
     }
   }
 
   std::vector<std::string> psf_segids;
   get_keyval (group_conf, "psfSegID", psf_segids, std::vector<std::string> (), mode);
   for (std::vector<std::string>::iterator psii = psf_segids.begin();
-       psii < psf_segids.end(); psii++) {
+       psii < psf_segids.end(); ++psii) {
 
     if ( (psii->size() == 0) || (psii->size() > 4) ) {
-      cvm::fatal_error ("Error: invalid segmend identifier provided, \""+
-                        (*psii)+"\".\n");
+      cvm::error ("Error: invalid segmend identifier provided, \""+
+                  (*psii)+"\".\n", INPUT_ERROR);
     }
   }
 
@@ -210,8 +216,8 @@ void cvm::atom_group::parse (std::string const &conf,
       range_count++;
 
       if (range_count > psf_segids.size()) {
-        cvm::fatal_error ("Error: more instances of \"atomNameResidueRange\" than "
-                          "values of \"psfSegID\".\n");
+        cvm::error ("Error: more instances of \"atomNameResidueRange\" than "
+                    "values of \"psfSegID\".\n", INPUT_ERROR);
       }
 
       std::string const &psf_segid = psf_segids.size() ? *psii : std::string ("");
@@ -231,17 +237,17 @@ void cvm::atom_group::parse (std::string const &conf,
           }
           range_conf = "";
         } else {
-          cvm::fatal_error ("Error: cannot parse definition for \""
-                            "atomNameResidueRange\", \""+
-                            range_conf+"\".\n");
+          cvm::error ("Error: cannot parse definition for \""
+                      "atomNameResidueRange\", \""+
+                      range_conf+"\".\n");
         }
 
       } else {
-        cvm::fatal_error ("Error: atomNameResidueRange with empty definition.\n");
+        cvm::error ("Error: atomNameResidueRange with empty definition.\n");
       }
 
       if (psf_segid.size())
-        psii++;
+        ++psii;
     }
   }
 
@@ -252,24 +258,25 @@ void cvm::atom_group::parse (std::string const &conf,
 
       std::string atoms_col;
       if (!get_keyval (group_conf, "atomsCol", atoms_col, std::string (""), mode)) {
-        cvm::fatal_error ("Error: parameter atomsCol is required if atomsFile is set.\n");
+        cvm::error ("Error: parameter atomsCol is required if atomsFile is set.\n",
+                    INPUT_ERROR);
       }
 
       double atoms_col_value;
       bool const atoms_col_value_defined = get_keyval (group_conf, "atomsColValue", atoms_col_value, 0.0, mode);
-      if (atoms_col_value_defined && (!atoms_col_value))
-        cvm::fatal_error ("Error: atomsColValue, "
-                          "if provided, must be non-zero.\n");
+      if (atoms_col_value_defined && (!atoms_col_value)) {
+        cvm::error ("Error: atomsColValue, if provided, must be non-zero.\n", INPUT_ERROR);
+      }
 
       cvm::load_atoms (atoms_file_name.c_str(), *this, atoms_col, atoms_col_value);
     }
   }
 
   for (std::vector<cvm::atom>::iterator a1 = this->begin();
-       a1 != this->end(); a1++) {
+       a1 != this->end(); ++a1) {
     std::vector<cvm::atom>::iterator a2 = a1;
     ++a2;
-    for ( ; a2 != this->end(); a2++) {
+    for ( ; a2 != this->end(); ++a2) {
       if (a1->id == a2->id) {
         if (cvm::debug())
           cvm::log ("Discarding doubly counted atom with number "+
@@ -287,14 +294,15 @@ void cvm::atom_group::parse (std::string const &conf,
   } else
     b_dummy = false;
 
-  if (b_dummy && (this->size()))
-    cvm::fatal_error ("Error: cannot set up group \""+
-                      std::string (key)+"\" as a dummy atom "
-                      "and provide it with atom definitions.\n");
+  if (b_dummy && (this->size())) {
+    cvm::error ("Error: cannot set up group \""+
+                std::string (key)+"\" as a dummy atom "
+                "and provide it with atom definitions.\n", INPUT_ERROR);
+  }
 
 #if (! defined (COLVARS_STANDALONE))
   if ( (!b_dummy) && (!cvm::b_analysis) && (!(this->size())) ) {
-    cvm::fatal_error ("Error: no atoms defined for atom group \""+
+    cvm::error ("Error: no atoms defined for atom group \""+
                       std::string (key)+"\".\n");
   }
 #endif
@@ -329,17 +337,17 @@ void cvm::atom_group::parse (std::string const &conf,
   if (b_center || b_rotate) {
 
     if (b_dummy)
-      cvm::fatal_error ("Error: centerReference or rotateReference "
-                        "cannot be defined for a dummy atom.\n");
+      cvm::error ("Error: centerReference or rotateReference "
+                  "cannot be defined for a dummy atom.\n");
 
     if (key_lookup (group_conf, "refPositionsGroup")) {
       // instead of this group, define another group to compute the fit
       if (ref_pos_group) {
-        cvm::fatal_error ("Error: the atom group \""+
-                          std::string (key)+"\" has already a reference group "
-                          "for the rototranslational fit, which was communicated by the "
-                          "colvar component.  You should not use refPositionsGroup "
-                          "in this case.\n");
+        cvm::error ("Error: the atom group \""+
+                    std::string (key)+"\" has already a reference group "
+                    "for the rototranslational fit, which was communicated by the "
+                    "colvar component.  You should not use refPositionsGroup "
+                    "in this case.\n");
       }
       cvm::log ("Within atom group \""+std::string (key)+"\":\n");
       ref_pos_group = new atom_group (group_conf, "refPositionsGroup");
@@ -357,8 +365,8 @@ void cvm::atom_group::parse (std::string const &conf,
     if (get_keyval (group_conf, "refPositionsFile", ref_pos_file, std::string (""), mode)) {
 
       if (ref_pos.size()) {
-        cvm::fatal_error ("Error: cannot specify \"refPositionsFile\" and "
-                          "\"refPositions\" at the same time.\n");
+        cvm::error ("Error: cannot specify \"refPositionsFile\" and "
+                    "\"refPositions\" at the same time.\n");
       }
 
       std::string ref_pos_col;
@@ -368,8 +376,8 @@ void cvm::atom_group::parse (std::string const &conf,
         // if provided, use PDB column to select coordinates
         bool found = get_keyval (group_conf, "refPositionsColValue", ref_pos_col_value, 0.0, mode);
         if (found && !ref_pos_col_value)
-          cvm::fatal_error ("Error: refPositionsColValue, "
-                            "if provided, must be non-zero.\n");
+          cvm::error ("Error: refPositionsColValue, "
+                      "if provided, must be non-zero.\n");
       } else {
         // if not, rely on existing atom indices for the group
         group_for_fit->create_sorted_ids();
@@ -384,13 +392,13 @@ void cvm::atom_group::parse (std::string const &conf,
 
       if (b_rotate) {
         if (ref_pos.size() != group_for_fit->size())
-          cvm::fatal_error ("Error: the number of reference positions provided ("+
-                            cvm::to_str (ref_pos.size())+
-                            ") does not match the number of atoms within \""+
-                            std::string (key)+
-                            "\" ("+cvm::to_str (group_for_fit->size())+
-                            "): to perform a rotational fit, "+
-                            "these numbers should be equal.\n");
+          cvm::error ("Error: the number of reference positions provided ("+
+                      cvm::to_str (ref_pos.size())+
+                      ") does not match the number of atoms within \""+
+                      std::string (key)+
+                      "\" ("+cvm::to_str (group_for_fit->size())+
+                      "): to perform a rotational fit, "+
+                      "these numbers should be equal.\n", INPUT_ERROR);
       }
 
       // save the center of geometry of ref_pos and subtract it
@@ -398,7 +406,7 @@ void cvm::atom_group::parse (std::string const &conf,
 
     } else {
 #if (! defined (COLVARS_STANDALONE))
-      cvm::fatal_error ("Error: no reference positions provided.\n");
+      cvm::error ("Error: no reference positions provided.\n");
 #endif
     }
 
@@ -431,29 +439,39 @@ void cvm::atom_group::parse (std::string const &conf,
             cvm::to_str (this->total_mass)+".\n");
 
   cvm::decrease_depth();
+
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 }
 
 
-void cvm::atom_group::create_sorted_ids (void)
+int cvm::atom_group::create_sorted_ids (void)
 {
   // Only do the work if the vector is not yet populated
   if (sorted_ids.size())
-    return;
+    return COLVARS_OK;
 
   std::list<int> temp_id_list;
-  for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) {
+  cvm::atom_iter ai;
+  for (ai = this->begin(); ai != this->end(); ai++) {
     temp_id_list.push_back (ai->id);
   }
   temp_id_list.sort();
   temp_id_list.unique();
   if (temp_id_list.size() != this->size()) {
-    cvm::fatal_error ("Error: duplicate atom IDs in atom group? (found " +
-                      cvm::to_str(temp_id_list.size()) +
-                      " unique atom IDs instead of" +
-                      cvm::to_str(this->size()) + ").\n");
+    cvm::error ("Error: duplicate atom IDs in atom group? (found " +
+                cvm::to_str(temp_id_list.size()) +
+                " unique atom IDs instead of" +
+                cvm::to_str(this->size()) + ").\n");
+    return COLVARS_ERROR;
   }
-  sorted_ids = std::vector<int> (temp_id_list.begin(), temp_id_list.end());
-  return;
+  sorted_ids = std::vector<int> (temp_id_list.size());
+  unsigned int id_i = 0;
+  std::list<int>::iterator li;
+  for (li = temp_id_list.begin(); li != temp_id_list.end(); ++li) {
+    sorted_ids[id_i] = *li;
+    id_i++;
+  }
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 }
 
 void cvm::atom_group::center_ref_pos()
@@ -464,13 +482,12 @@ void cvm::atom_group::center_ref_pos()
   // This is called either by atom_group::parse or by CVCs that set
   // reference positions (eg. RMSD, eigenvector)
   ref_pos_cog = cvm::atom_pos (0.0, 0.0, 0.0);
-  std::vector<cvm::atom_pos>::iterator pi = ref_pos.begin();
-  for ( ; pi != ref_pos.end(); pi++) {
+  std::vector<cvm::atom_pos>::iterator pi;
+  for (pi = ref_pos.begin(); pi != ref_pos.end(); ++pi) {
     ref_pos_cog += *pi;
   }
   ref_pos_cog /= (cvm::real) ref_pos.size();
-  for (std::vector<cvm::atom_pos>::iterator pi = ref_pos.begin();
-       pi != ref_pos.end(); pi++) {
+  for (pi = ref_pos.begin(); pi != ref_pos.end(); ++pi) {
     (*pi) -= ref_pos_cog;
   }
 }
@@ -679,14 +696,15 @@ void cvm::atom_group::calc_fit_gradients()
 
 std::vector<cvm::atom_pos> cvm::atom_group::positions() const
 {
-  if (b_dummy)
-    cvm::fatal_error ("Error: positions are not available "
+  if (b_dummy) {
+    cvm::error ("Error: positions are not available "
                       "from a dummy atom group.\n");
+  }
 
   std::vector<cvm::atom_pos> x (this->size(), 0.0);
   cvm::atom_const_iter ai = this->begin();
   std::vector<cvm::atom_pos>::iterator xi = x.begin();
-  for ( ; ai != this->end(); xi++, ai++) {
+  for ( ; ai != this->end(); ++xi, ++ai) {
     *xi = ai->pos;
   }
   return x;
@@ -694,14 +712,15 @@ std::vector<cvm::atom_pos> cvm::atom_group::positions() const
 
 std::vector<cvm::atom_pos> cvm::atom_group::positions_shifted (cvm::rvector const &shift) const
 {
-  if (b_dummy)
-    cvm::fatal_error ("Error: positions are not available "
-                      "from a dummy atom group.\n");
+  if (b_dummy) {
+    cvm::error ("Error: positions are not available "
+                 "from a dummy atom group.\n");
+  }
 
   std::vector<cvm::atom_pos> x (this->size(), 0.0);
   cvm::atom_const_iter ai = this->begin();
   std::vector<cvm::atom_pos>::iterator xi = x.begin();
-  for ( ; ai != this->end(); xi++, ai++) {
+  for ( ; ai != this->end(); ++xi, ++ai) {
     *xi = (ai->pos + shift);
   }
   return x;
@@ -709,9 +728,10 @@ std::vector<cvm::atom_pos> cvm::atom_group::positions_shifted (cvm::rvector cons
 
 std::vector<cvm::rvector> cvm::atom_group::velocities() const
 {
-  if (b_dummy)
-    cvm::fatal_error ("Error: velocities are not available "
-                      "from a dummy atom group.\n");
+  if (b_dummy) {
+    cvm::error ("Error: velocities are not available "
+                 "from a dummy atom group.\n");
+  }
 
   std::vector<cvm::rvector> v (this->size(), 0.0);
   cvm::atom_const_iter ai = this->begin();
@@ -724,14 +744,15 @@ std::vector<cvm::rvector> cvm::atom_group::velocities() const
 
 std::vector<cvm::rvector> cvm::atom_group::system_forces() const
 {
-  if (b_dummy)
-    cvm::fatal_error ("Error: system forces are not available "
-                      "from a dummy atom group.\n");
+  if (b_dummy) {
+    cvm::error ("Error: system forces are not available "
+                 "from a dummy atom group.\n");
+  }
 
   std::vector<cvm::rvector> f (this->size(), 0.0);
   cvm::atom_const_iter ai = this->begin();
   std::vector<cvm::atom_pos>::iterator fi = f.begin();
-  for ( ; ai != this->end(); fi++, ai++) {
+  for ( ; ai != this->end(); ++fi, ++ai) {
     *fi = ai->system_force;
   }
   return f;
@@ -739,9 +760,10 @@ std::vector<cvm::rvector> cvm::atom_group::system_forces() const
 
 cvm::rvector cvm::atom_group::system_force() const
 {
-  if (b_dummy)
-    cvm::fatal_error ("Error: system forces are not available "
-                      "from a dummy atom group.\n");
+  if (b_dummy) {
+    cvm::error ("Error: system forces are not available "
+                "from a dummy atom group.\n");
+  }
 
   cvm::rvector f (0.0);
   for (cvm::atom_const_iter ai = this->begin(); ai != this->end(); ai++) {
@@ -756,9 +778,11 @@ void cvm::atom_group::apply_colvar_force (cvm::real const &force)
   if (b_dummy)
     return;
 
-  if (noforce)
-    cvm::fatal_error ("Error: sending a force to a group that has "
-                      "\"enableForces\" set to off.\n");
+  if (noforce) {
+    cvm::error ("Error: sending a force to a group that has "
+                "\"enableForces\" set to off.\n");
+    return;
+  }
 
   if (b_rotate) {
 
@@ -803,9 +827,11 @@ void cvm::atom_group::apply_force (cvm::rvector const &force)
   if (b_dummy)
     return;
 
-  if (noforce)
-    cvm::fatal_error ("Error: sending a force to a group that has "
-                      "\"disableForces\" defined.\n");
+  if (noforce) {
+    cvm::error ("Error: sending a force to a group that has "
+                "\"disableForces\" defined.\n");
+    return;
+  }
 
   if (b_rotate) {
 
@@ -831,12 +857,12 @@ void cvm::atom_group::apply_forces (std::vector<cvm::rvector> const &forces)
     return;
 
   if (noforce)
-    cvm::fatal_error ("Error: sending a force to a group that has "
-                      "\"disableForces\" defined.\n");
+    cvm::error ("Error: sending a force to a group that has "
+                "\"disableForces\" defined.\n");
 
   if (forces.size() != this->size()) {
-    cvm::fatal_error ("Error: trying to apply an array of forces to an atom "
-                      "group which does not have the same length.\n");
+    cvm::error ("Error: trying to apply an array of forces to an atom "
+                "group which does not have the same length.\n");
   }
 
   if (b_rotate) {
@@ -844,7 +870,7 @@ void cvm::atom_group::apply_forces (std::vector<cvm::rvector> const &forces)
     cvm::rotation const rot_inv = rot.inverse();
     cvm::atom_iter ai = this->begin();
     std::vector<cvm::rvector>::const_iterator fi = forces.begin();
-    for ( ; ai != this->end(); fi++, ai++) {
+    for ( ; ai != this->end(); ++fi, ++ai) {
       ai->apply_force (rot_inv.rotate (*fi));
     }
 
@@ -852,7 +878,7 @@ void cvm::atom_group::apply_forces (std::vector<cvm::rvector> const &forces)
 
     cvm::atom_iter ai = this->begin();
     std::vector<cvm::rvector>::const_iterator fi = forces.begin();
-    for ( ; ai != this->end(); fi++, ai++) {
+    for ( ; ai != this->end(); ++fi, ++ai) {
       ai->apply_force (*fi);
     }
   }
diff --git a/lib/colvars/colvaratoms.h b/lib/colvars/colvaratoms.h
index aac8c857db..663871ffa6 100644
--- a/lib/colvars/colvaratoms.h
+++ b/lib/colvars/colvaratoms.h
@@ -1,4 +1,4 @@
-// -*- c++ -*-
+/// -*- c++ -*-
 
 #ifndef COLVARATOMS_H
 #define COLVARATOMS_H
@@ -137,7 +137,7 @@ public:
   std::vector<int> sorted_ids;
 
   /// Allocates and populates the sorted list of atom ids
-  void create_sorted_ids (void);
+  int create_sorted_ids (void);
 
 
   /// \brief When updating atomic coordinates, translate them to align with the
@@ -193,7 +193,7 @@ public:
 
   /// \brief Initialize the group by looking up its configuration
   /// string in conf and parsing it
-  void parse (std::string const &conf,
+  int parse (std::string const &conf,
               char const        *key);
 
   /// \brief Initialize the group after a temporary vector of atoms
diff --git a/lib/colvars/colvarbias.cpp b/lib/colvars/colvarbias.cpp
index 328bc6a662..d88611b9b9 100644
--- a/lib/colvars/colvarbias.cpp
+++ b/lib/colvars/colvarbias.cpp
@@ -1,3 +1,5 @@
+/// -*- c++ -*-
+
 #include "colvarmodule.h"
 #include "colvarvalue.h"
 #include "colvarbias.h"
@@ -27,12 +29,10 @@ colvarbias::colvarbias (std::string const &conf, char const *key)
 
   get_keyval (conf, "name", name, key_str+cvm::to_str (rank));
 
-  for (std::vector<colvarbias *>::iterator bi = cvm::biases.begin();
-       bi != cvm::biases.end();
-       bi++) {
-    if ((*bi)->name == this->name)
-      cvm::fatal_error ("Error: this bias cannot have the same name, \""+this->name+
-                        "\", as another bias.\n");
+  if (cvm::bias_by_name (this->name) != NULL) {
+    cvm::error ("Error: this bias cannot have the same name, \""+this->name+
+                "\", as another bias.\n", INPUT_ERROR);
+    return;
   }
 
   // lookup the associated colvars
@@ -43,7 +43,8 @@ colvarbias::colvarbias (std::string const &conf, char const *key)
     }
   }
   if (!colvars.size()) {
-    cvm::fatal_error ("Error: no collective variables specified.\n");
+    cvm::error ("Error: no collective variables specified.\n");
+    return;
   }
 
   get_keyval (conf, "outputEnergy", b_output_energy, false);
@@ -54,19 +55,45 @@ colvarbias::colvarbias()
   : colvarparse(), has_data (false)
 {}
 
+colvarbias::~colvarbias()
+{
+  // Remove references to this bias from colvars
+  for (std::vector<colvar *>::iterator cvi = colvars.begin();
+       cvi != colvars.end();
+       ++cvi) {
+    for (std::vector<colvarbias *>::iterator bi = (*cvi)->biases.begin();
+         bi != (*cvi)->biases.end();
+         ++bi) {
+      if ( *bi == this) {
+        (*cvi)->biases.erase (bi);
+        break;
+      }
+    }
+  }
+  // ...and from the colvars module
+  for (std::vector<colvarbias *>::iterator bi = cvm::biases.begin();
+       bi != cvm::biases.end();
+       ++bi) {
+    if ( *bi == this) {
+      cvm::biases.erase (bi);
+      break;
+    }
+  }
+}
 
 void colvarbias::add_colvar (std::string const &cv_name)
 {
-  if (colvar *cvp = cvm::colvar_p (cv_name)) {
+  if (colvar *cvp = cvm::colvar_by_name (cv_name)) {
     cvp->enable (colvar::task_gradients);
     if (cvm::debug())
       cvm::log ("Applying this bias to collective variable \""+
                 cvp->name+"\".\n");
     colvars.push_back (cvp);
     colvar_forces.push_back (colvarvalue (cvp->type()));
+    cvp->biases.push_back (this); // add back-reference to this bias to colvar
   } else {
-    cvm::fatal_error ("Error: cannot find a colvar named \""+
-                      cv_name+"\".\n");
+    cvm::error ("Error: cannot find a colvar named \""+
+                 cv_name+"\".\n");
   }
 }
 
@@ -86,13 +113,13 @@ void colvarbias::communicate_forces()
 
 void colvarbias::change_configuration(std::string const &conf)
 {
-  cvm::fatal_error ("Error: change_configuration() not implemented.\n");
+  cvm::error ("Error: change_configuration() not implemented.\n");
 }
 
 
 cvm::real colvarbias::energy_difference(std::string const &conf)
 {
-  cvm::fatal_error ("Error: energy_difference() not implemented.\n");
+  cvm::error ("Error: energy_difference() not implemented.\n");
   return 0.;
 }
 
@@ -115,518 +142,3 @@ std::ostream & colvarbias::write_traj (std::ostream &os)
        << bias_energy;
   return os;
 }
-
-
-
-
-colvarbias_restraint::colvarbias_restraint (std::string const &conf,
-                                          char const *key)
-  : colvarbias (conf, key),
-    target_nstages (0),
-    target_nsteps (0)
-{
-  get_keyval (conf, "forceConstant", force_k, 1.0);
-
-  // get the initial restraint centers
-  colvar_centers.resize (colvars.size());
-  colvar_centers_raw.resize (colvars.size());
-  for (size_t i = 0; i < colvars.size(); i++) {
-    colvar_centers[i].type (colvars[i]->type());
-    colvar_centers_raw[i].type (colvars[i]->type());
-  }
-  if (get_keyval (conf, "centers", colvar_centers, colvar_centers)) {
-    for (size_t i = 0; i < colvars.size(); i++) {
-      colvar_centers[i].apply_constraints();
-      colvar_centers_raw[i] = colvar_centers[i];
-    }
-  } else {
-    colvar_centers.clear();
-    cvm::fatal_error ("Error: must define the initial centers of the restraints.\n");
-  }
-
-  if (colvar_centers.size() != colvars.size())
-    cvm::fatal_error ("Error: number of centers does not match "
-                      "that of collective variables.\n");
-
-  if (get_keyval (conf, "targetCenters", target_centers, colvar_centers)) {
-    b_chg_centers = true;
-    for (size_t i = 0; i < target_centers.size(); i++) {
-      target_centers[i].apply_constraints();
-    }
-  } else {
-    b_chg_centers = false;
-    target_centers.clear();
-  }
-
-  if (get_keyval (conf, "targetForceConstant", target_force_k, 0.0)) {
-    if (b_chg_centers)
-      cvm::fatal_error ("Error: cannot specify both targetCenters and targetForceConstant.\n");
-
-    starting_force_k = force_k;
-    b_chg_force_k = true;
-
-    get_keyval (conf, "targetEquilSteps", target_equil_steps, 0);
-
-    get_keyval (conf, "lambdaSchedule", lambda_schedule, lambda_schedule);
-    if (lambda_schedule.size()) {
-      // There is one more lambda-point than stages
-      target_nstages = lambda_schedule.size() - 1;
-    }
-  } else {
-    b_chg_force_k = false;
-  }
-
-  if (b_chg_centers || b_chg_force_k) {
-    get_keyval (conf, "targetNumSteps", target_nsteps, 0);
-    if (!target_nsteps)
-      cvm::fatal_error ("Error: targetNumSteps must be non-zero.\n");
-
-    if (get_keyval (conf, "targetNumStages", target_nstages, target_nstages) &&
-        lambda_schedule.size()) {
-      cvm::fatal_error ("Error: targetNumStages and lambdaSchedule are incompatible.\n");
-    }
-
-    if (target_nstages) {
-      // This means that either numStages of lambdaSchedule has been provided
-      stage = 0;
-      restraint_FE = 0.0;
-    }
-
-    if (get_keyval (conf, "targetForceExponent", force_k_exp, 1.0)) {
-      if (! b_chg_force_k)
-        cvm::log ("Warning: not changing force constant: targetForceExponent will be ignored\n");
-      if (force_k_exp < 1.0)
-        cvm::log ("Warning: for all practical purposes, targetForceExponent should be 1.0 or greater.\n");
-    }
-  }
-
-  get_keyval (conf, "outputCenters", b_output_centers, false);
-  get_keyval (conf, "outputAccumulatedWork", b_output_acc_work, false);
-  acc_work = 0.0;
-
-  if (cvm::debug())
-    cvm::log ("Done initializing a new restraint bias.\n");
-}
-
-colvarbias_restraint::~colvarbias_restraint ()
-{
-  if (cvm::n_rest_biases > 0)
-    cvm::n_rest_biases -= 1;
-}
-
-
-void colvarbias_restraint::change_configuration (std::string const &conf)
-{
-  get_keyval (conf, "forceConstant", force_k, force_k);
-  if (get_keyval (conf, "centers", colvar_centers, colvar_centers)) {
-    for (size_t i = 0; i < colvars.size(); i++) {
-      colvar_centers[i].apply_constraints();
-      colvar_centers_raw[i] = colvar_centers[i];
-    }
-  }
-}
-
-
-cvm::real colvarbias_restraint::energy_difference (std::string const &conf)
-{
-  std::vector<colvarvalue> alt_colvar_centers;
-  cvm::real alt_force_k;
-  cvm::real alt_bias_energy = 0.0;
-
-  get_keyval (conf, "forceConstant", alt_force_k, force_k);
-
-  alt_colvar_centers.resize (colvars.size());
-  for (size_t i = 0; i < colvars.size(); i++) {
-    alt_colvar_centers[i].type (colvars[i]->type());
-  }
-  if (get_keyval (conf, "centers", alt_colvar_centers, colvar_centers)) {
-    for (size_t i = 0; i < colvars.size(); i++) {
-      colvar_centers[i].apply_constraints();
-    }
-  }
-
-  for (size_t i = 0; i < colvars.size(); i++) {
-    alt_bias_energy += restraint_potential(restraint_convert_k(alt_force_k, colvars[i]->width),
-					   colvars[i],
-					   alt_colvar_centers[i]);
-  }
-
-  return alt_bias_energy - bias_energy;
-}
-
-
-cvm::real colvarbias_restraint::update()
-{
-  bias_energy = 0.0;
-
-  if (cvm::debug())
-    cvm::log ("Updating the restraint bias \""+this->name+"\".\n");
-
-  // Setup first stage of staged variable force constant calculation
-  if (b_chg_force_k && target_nstages && cvm::step_absolute() == 0) {
-    cvm::real lambda;
-    if (lambda_schedule.size()) {
-      lambda = lambda_schedule[0];
-    } else {
-      lambda = 0.0;
-    }
-    force_k = starting_force_k + (target_force_k - starting_force_k)
-              * std::pow (lambda, force_k_exp);
-    cvm::log ("Restraint " + this->name + ", stage " +
-        cvm::to_str(stage) + " : lambda = " + cvm::to_str(lambda));
-    cvm::log ("Setting force constant to " + cvm::to_str (force_k));
-  }
-
-  if (b_chg_centers) {
-
-    if (!centers_incr.size()) {
-      // if this is the first calculation, calculate the advancement
-      // at each simulation step (or stage, if applicable)
-      // (take current stage into account: it can be non-zero
-      //  if we are restarting a staged calculation)
-      centers_incr.resize (colvars.size());
-      for (size_t i = 0; i < colvars.size(); i++) {
-        centers_incr[i].type (colvars[i]->type());
-        centers_incr[i] = (target_centers[i] - colvar_centers_raw[i]) /
-          cvm::real ( target_nstages ? (target_nstages - stage) :
-                                      (target_nsteps - cvm::step_absolute()));
-      }
-      if (cvm::debug())
-        cvm::log ("Center increment for the restraint bias \""+
-                  this->name+"\": "+cvm::to_str (centers_incr)+" at stage "+cvm::to_str (stage)+ ".\n");
-
-    }
-
-    if (target_nstages) {
-      if ((cvm::step_relative() > 0)
-            && (cvm::step_absolute() % target_nsteps) == 0
-            && stage < target_nstages) {
-
-          for (size_t i = 0; i < colvars.size(); i++) {
-            colvar_centers_raw[i] += centers_incr[i];
-            colvar_centers[i] = colvar_centers_raw[i];
-            colvars[i]->wrap(colvar_centers[i]);
-            colvar_centers[i].apply_constraints();
-          }
-          stage++;
-          cvm::log ("Moving restraint stage " + cvm::to_str(stage) +
-              " : setting centers to " + cvm::to_str (colvar_centers) +
-              " at step " +  cvm::to_str (cvm::step_absolute()));
-      }
-    } else if ((cvm::step_relative() > 0) && (cvm::step_absolute() <= target_nsteps)) {
-      // move the restraint centers in the direction of the targets
-      // (slow growth)
-      for (size_t i = 0; i < colvars.size(); i++) {
-        colvar_centers_raw[i] += centers_incr[i];
-        colvar_centers[i] = colvar_centers_raw[i];
-        colvars[i]->wrap(colvar_centers[i]);
-        colvar_centers[i].apply_constraints();
-      }
-    }
-
-    if (cvm::debug())
-      cvm::log ("Current centers for the restraint bias \""+
-                this->name+"\": "+cvm::to_str (colvar_centers)+".\n");
-  }
-
-  if (b_chg_force_k) {
-    // Coupling parameter, between 0 and 1
-    cvm::real lambda;
-
-    if (target_nstages) {
-      // TI calculation: estimate free energy derivative
-      // need current lambda
-      if (lambda_schedule.size()) {
-        lambda = lambda_schedule[stage];
-      } else {
-        lambda = cvm::real(stage) / cvm::real(target_nstages);
-      }
-
-      if (target_equil_steps == 0 || cvm::step_absolute() % target_nsteps >= target_equil_steps) {
-        // Start averaging after equilibration period, if requested
-
-        // Square distance normalized by square colvar width
-        cvm::real dist_sq = 0.0;
-        for (size_t i = 0; i < colvars.size(); i++) {
-          dist_sq += colvars[i]->dist2 (colvars[i]->value(), colvar_centers[i])
-            / (colvars[i]->width * colvars[i]->width);
-        }
-
-        restraint_FE += 0.5 * force_k_exp * std::pow(lambda, force_k_exp - 1.0)
-          * (target_force_k - starting_force_k) * dist_sq;
-      }
-
-      // Finish current stage...
-      if (cvm::step_absolute() % target_nsteps == 0 &&
-          cvm::step_absolute() > 0) {
-
-          cvm::log ("Lambda= " + cvm::to_str (lambda) + " dA/dLambda= "
-              + cvm::to_str (restraint_FE / cvm::real(target_nsteps - target_equil_steps)));
-
-        //  ...and move on to the next one
-        if (stage < target_nstages) {
-
-          restraint_FE = 0.0;
-          stage++;
-          if (lambda_schedule.size()) {
-            lambda = lambda_schedule[stage];
-          } else {
-            lambda = cvm::real(stage) / cvm::real(target_nstages);
-          }
-          force_k = starting_force_k + (target_force_k - starting_force_k)
-                    * std::pow (lambda, force_k_exp);
-          cvm::log ("Restraint " + this->name + ", stage " +
-              cvm::to_str(stage) + " : lambda = " + cvm::to_str(lambda));
-          cvm::log ("Setting force constant to " + cvm::to_str (force_k));
-        }
-      }
-    } else if (cvm::step_absolute() <= target_nsteps) {
-      // update force constant (slow growth)
-      lambda = cvm::real(cvm::step_absolute()) / cvm::real(target_nsteps);
-      force_k = starting_force_k + (target_force_k - starting_force_k)
-          * std::pow (lambda, force_k_exp);
-    }
-  }
-
-  if (cvm::debug())
-    cvm::log ("Done updating the restraint bias \""+this->name+"\".\n");
-
-  // Force and energy calculation
-  for (size_t i = 0; i < colvars.size(); i++) {
-    colvar_forces[i] = -restraint_force(restraint_convert_k(force_k, colvars[i]->width),
-					colvars[i],
-					colvar_centers[i]);
-    bias_energy += restraint_potential(restraint_convert_k(force_k, colvars[i]->width),
-				       colvars[i],
-				       colvar_centers[i]);
-  }
-
-  if (b_output_acc_work) {
-    if ((cvm::step_relative() > 0) || (cvm::step_absolute() == 0)) {
-      for (size_t i = 0; i < colvars.size(); i++) {
-        // project forces on the calculated increments at this step
-        acc_work += colvar_forces[i] * centers_incr[i];
-      }
-    }
-  }
-
-  if (cvm::debug())
-    cvm::log ("Current forces for the restraint bias \""+
-              this->name+"\": "+cvm::to_str (colvar_forces)+".\n");
-
-  return bias_energy;
-}
-
-
-std::istream & colvarbias_restraint::read_restart (std::istream &is)
-{
-  size_t const start_pos = is.tellg();
-
-  cvm::log ("Restarting restraint bias \""+
-            this->name+"\".\n");
-
-  std::string key, brace, conf;
-  if ( !(is >> key)   || !(key == "restraint" || key == "harmonic") ||
-       !(is >> brace) || !(brace == "{") ||
-       !(is >> colvarparse::read_block ("configuration", conf)) ) {
-
-    cvm::log ("Error: in reading restart configuration for restraint bias \""+
-              this->name+"\" at position "+
-              cvm::to_str (is.tellg())+" in stream.\n");
-    is.clear();
-    is.seekg (start_pos, std::ios::beg);
-    is.setstate (std::ios::failbit);
-    return is;
-  }
-
-//   int id = -1;
-  std::string name = "";
-//   if ( ( (colvarparse::get_keyval (conf, "id", id, -1, colvarparse::parse_silent)) &&
-//          (id != this->id) ) ||
-  if ( (colvarparse::get_keyval (conf, "name", name, std::string (""), colvarparse::parse_silent)) &&
-       (name != this->name) )
-    cvm::fatal_error ("Error: in the restart file, the "
-                      "\"restraint\" block has a wrong name\n");
-//   if ( (id == -1) && (name == "") ) {
-  if (name.size() == 0) {
-    cvm::fatal_error ("Error: \"restraint\" block in the restart file "
-                      "has no identifiers.\n");
-  }
-
-  if (b_chg_centers) {
-//    cvm::log ("Reading the updated restraint centers from the restart.\n");
-    if (!get_keyval (conf, "centers", colvar_centers))
-      cvm::fatal_error ("Error: restraint centers are missing from the restart.\n");
-    if (!get_keyval (conf, "centers_raw", colvar_centers_raw))
-      cvm::fatal_error ("Error: \"raw\" restraint centers are missing from the restart.\n");
-  }
-
-  if (b_chg_force_k) {
-//    cvm::log ("Reading the updated force constant from the restart.\n");
-    if (!get_keyval (conf, "forceConstant", force_k))
-      cvm::fatal_error ("Error: force constant is missing from the restart.\n");
-  }
-
-  if (target_nstages) {
-//    cvm::log ("Reading current stage from the restart.\n");
-    if (!get_keyval (conf, "stage", stage))
-      cvm::fatal_error ("Error: current stage is missing from the restart.\n");
-  }
-
-  if (b_output_acc_work) {
-    if (!get_keyval (conf, "accumulatedWork", acc_work))
-      cvm::fatal_error ("Error: accumulatedWork is missing from the restart.\n");
-  }
-
-  is >> brace;
-  if (brace != "}") {
-    cvm::fatal_error ("Error: corrupt restart information for restraint bias \""+
-                      this->name+"\": no matching brace at position "+
-                      cvm::to_str (is.tellg())+" in the restart file.\n");
-    is.setstate (std::ios::failbit);
-  }
-  return is;
-}
-
-
-std::ostream & colvarbias_restraint::write_restart (std::ostream &os)
-{
-  os << "restraint {\n"
-     << "  configuration {\n"
-    //      << "    id " << this->id << "\n"
-     << "    name " << this->name << "\n";
-
-  if (b_chg_centers) {
-    os << "    centers ";
-    for (size_t i = 0; i < colvars.size(); i++) {
-      os << " " << colvar_centers[i];
-    }
-    os << "\n";
-    os << "    centers_raw ";
-    for (size_t i = 0; i < colvars.size(); i++) {
-      os << " " << colvar_centers_raw[i];
-    }
-    os << "\n";
-  }
-
-  if (b_chg_force_k) {
-    os << "    forceConstant "
-       << std::setprecision (cvm::en_prec)
-       << std::setw (cvm::en_width) << force_k << "\n";
-  }
-
-  if (target_nstages) {
-    os << "    stage " << std::setw (cvm::it_width)
-       << stage << "\n";
-  }
-
-  if (b_output_acc_work) {
-    os << "    accumulatedWork " << acc_work << "\n";
-  }
-
-  os << "  }\n"
-     << "}\n\n";
-
-  return os;
-}
-
-
-std::ostream & colvarbias_restraint::write_traj_label (std::ostream &os)
-{
-  os << " ";
-
-  if (b_output_energy)
-    os << " E_"
-       << cvm::wrap_string (this->name, cvm::en_width-2);
-
-  if (b_output_centers)
-    for (size_t i = 0; i < colvars.size(); i++) {
-      size_t const this_cv_width = (colvars[i]->value()).output_width (cvm::cv_width);
-      os << " x0_"
-         << cvm::wrap_string (colvars[i]->name, this_cv_width-3);
-    }
-
-  if (b_output_acc_work)
-    os << " W_"
-       << cvm::wrap_string (this->name, cvm::en_width-2);
-
-  return os;
-}
-
-
-std::ostream & colvarbias_restraint::write_traj (std::ostream &os)
-{
-  os << " ";
-
-  if (b_output_energy)
-    os << " "
-       << std::setprecision (cvm::en_prec) << std::setw (cvm::en_width)
-       << bias_energy;
-
-  if (b_output_centers)
-    for (size_t i = 0; i < colvars.size(); i++) {
-      os << " "
-         << std::setprecision (cvm::cv_prec) << std::setw (cvm::cv_width)
-         << colvar_centers[i];
-    }
-
-  if (b_output_acc_work)
-    os << " "
-       << std::setprecision (cvm::en_prec) << std::setw (cvm::en_width)
-       << acc_work;
-
-  return os;
-}
-
-colvarbias_restraint_harmonic::colvarbias_restraint_harmonic(std::string const &conf, char const *key) :
-  colvarbias_restraint(conf, key) {
-  for (size_t i = 0; i < colvars.size(); i++) {
-    if (colvars[i]->width != 1.0)
-      cvm::log ("The force constant for colvar \""+colvars[i]->name+
-                "\" will be rescaled to "+
-                cvm::to_str (restraint_convert_k(force_k, colvars[i]->width))+
-                " according to the specified width.\n");
-  }
-}
-
-cvm::real colvarbias_restraint_harmonic::restraint_potential(cvm::real k,  colvar* x,  const colvarvalue &xcenter) const
-{
-  return 0.5 * k * x->dist2(x->value(), xcenter);
-}
-
-colvarvalue colvarbias_restraint_harmonic::restraint_force(cvm::real k,  colvar* x,  const colvarvalue &xcenter) const
-{
-  return 0.5 * k * x->dist2_lgrad(x->value(), xcenter);
-}
-
-cvm::real colvarbias_restraint_harmonic::restraint_convert_k(cvm::real k, cvm::real dist_measure) const
-{
-  return k / (dist_measure * dist_measure);
-}
-
-
-colvarbias_restraint_linear::colvarbias_restraint_linear(std::string const &conf, char const *key) :
-  colvarbias_restraint(conf, key) {
-  for (size_t i = 0; i < colvars.size(); i++) {
-    if (colvars[i]->width != 1.0)
-      cvm::log ("The force constant for colvar \""+colvars[i]->name+
-                "\" will be rescaled to "+
-                cvm::to_str (restraint_convert_k(force_k, colvars[i]->width))+
-                " according to the specified width.\n");
-  }
-}
-
-cvm::real colvarbias_restraint_linear::restraint_potential(cvm::real k,  colvar* x,  const colvarvalue &xcenter) const
-{
-  return k * (x->value() - xcenter);
-}
-
-colvarvalue colvarbias_restraint_linear::restraint_force(cvm::real k,  colvar* x,  const colvarvalue &xcenter) const
-{
-  return k;
-}
-
-cvm::real colvarbias_restraint_linear::restraint_convert_k(cvm::real k, cvm::real dist_measure) const
-{
-  return k / dist_measure;
-}
diff --git a/lib/colvars/colvarbias.h b/lib/colvars/colvarbias.h
index c4e6493151..c3624784d1 100644
--- a/lib/colvars/colvarbias.h
+++ b/lib/colvars/colvarbias.h
@@ -1,3 +1,5 @@
+/// -*- c++ -*-
+
 #ifndef COLVARBIAS_H
 #define COLVARBIAS_H
 
@@ -9,9 +11,6 @@
 class colvarbias : public colvarparse {
 public:
 
-  /// Numeric id of this bias
-  int            id;
-
   /// Name of this bias
   std::string    name;
 
@@ -22,6 +21,8 @@ public:
   /// Return bias energy
   virtual cvm::real update() = 0;
 
+  // TODO: move update_bias here (share with metadynamics)
+
   /// Load new configuration - force constant and/or centers only
   virtual void change_configuration(std::string const &conf);
 
@@ -44,7 +45,7 @@ public:
   colvarbias();
 
   /// Destructor
-  virtual inline ~colvarbias() {}
+  virtual ~colvarbias();
 
   /// Read the bias configuration from a restart file
   virtual std::istream & read_restart (std::istream &is) = 0;
@@ -58,7 +59,9 @@ public:
   /// Output quantities such as the bias energy to the trajectory file
   virtual std::ostream & write_traj (std::ostream &os);
 
-
+  inline cvm::real get_energy () {
+    return bias_energy;
+  }
 protected:
 
   /// \brief Pointers to collective variables to which the bias is
@@ -81,157 +84,4 @@ protected:
 
 };
 
-
-/// \brief Bias restraint, optionally moving towards a target
-/// (implementation of \link colvarbias \endlink)
-class colvarbias_restraint : public colvarbias {
-
-public:
-
-  /// Retrieve colvar values and calculate their biasing forces
-  virtual cvm::real update();
-
-  /// Load new configuration - force constant and/or centers only
-  virtual void change_configuration(std::string const &conf);
-
-  /// Calculate change in energy from using alternate configuration
-  virtual cvm::real energy_difference(std::string const &conf);
-
-  /// Read the bias configuration from a restart file
-  virtual std::istream & read_restart (std::istream &is);
-
-  /// Write the bias configuration to a restart file
-  virtual std::ostream & write_restart (std::ostream &os);
-
-  /// Write a label to the trajectory file (comment line)
-  virtual std::ostream & write_traj_label (std::ostream &os);
-
-  /// Output quantities such as the bias energy to the trajectory file
-  virtual std::ostream & write_traj (std::ostream &os);
-
-  /// \brief Constructor
-  colvarbias_restraint (std::string const &conf, char const *key);
-
-  /// Destructor
-  virtual ~colvarbias_restraint();
-
-
-protected:
-
-  /// \brief Potential function
-  virtual cvm::real restraint_potential(cvm::real k, colvar* x, const colvarvalue& xcenter) const = 0;
-
-  /// \brief Force function
-  virtual colvarvalue restraint_force(cvm::real k, colvar* x, const colvarvalue& xcenter) const = 0;
-
-  ///\brief Unit scaling
-  virtual cvm::real restraint_convert_k(cvm::real k, cvm::real dist_measure) const = 0;
-
-  /// \brief Restraint centers
-  std::vector<colvarvalue> colvar_centers;
-
-  /// \brief Restraint centers without wrapping or constraints applied
-  std::vector<colvarvalue> colvar_centers_raw;
-
-  /// \brief Moving target?
-  bool b_chg_centers;
-
-  /// \brief New restraint centers
-  std::vector<colvarvalue> target_centers;
-
-  /// \brief Amplitude of the restraint centers' increment at each step
-  /// (or stage) towards the new values (calculated from target_nsteps)
-  std::vector<colvarvalue> centers_incr;
-
-  /// Whether to write the current restraint centers to the trajectory file
-  bool b_output_centers;
-
-  /// Whether to write the current accumulated work to the trajectory file
-  bool b_output_acc_work;
-
-  /// \brief Accumulated work
-  cvm::real acc_work;
-
-  /// \brief Restraint force constant
-  cvm::real force_k;
-
-  /// \brief Changing force constant?
-  bool b_chg_force_k;
-
-  /// \brief Restraint force constant (target value)
-  cvm::real target_force_k;
-
-  /// \brief Restraint force constant (starting value)
-  cvm::real starting_force_k;
-
-  /// \brief Lambda-schedule for custom varying force constant
-  std::vector<cvm::real> lambda_schedule;
-
-  /// \brief Exponent for varying the force constant
-  cvm::real force_k_exp;
-
-  /// \brief Intermediate quantity to compute the restraint free energy
-  /// (in TI, would be the accumulating FE derivative)
-  cvm::real restraint_FE;
-
-
-  /// \brief Equilibration steps for restraint FE calculation through TI
-  cvm::real target_equil_steps;
-
-  /// \brief Number of stages over which to perform the change
-  /// If zero, perform a continuous change
-  int target_nstages;
-
-  /// \brief Number of current stage of the perturbation
-  int stage;
-
-  /// \brief Number of steps required to reach the target force constant
-  /// or restraint centers
-  size_t target_nsteps;
-};
-
-/// \brief Harmonic bias restraint
-/// (implementation of \link colvarbias_restraint \endlink)
-class colvarbias_restraint_harmonic : public colvarbias_restraint {
-
-public:
-  colvarbias_restraint_harmonic(std::string const &conf, char const *key);
-
-protected: /// \brief Potential function
-  virtual cvm::real restraint_potential(cvm::real k,  colvar*  x, const colvarvalue& xcenter) const;
-
-  /// \brief Force function
-  virtual colvarvalue restraint_force(cvm::real k,  colvar* x,  const colvarvalue& xcenter) const;
-
-  ///\brief Unit scaling
-  virtual cvm::real restraint_convert_k(cvm::real k, cvm::real dist_measure) const;
-
-};
-
-/// \brief Linear bias restraint
-/// (implementation of \link colvarbias_restraint \endlink)
-class colvarbias_restraint_linear : public colvarbias_restraint {
-
-public:
-  colvarbias_restraint_linear(std::string const &conf, char const *key);
-
-protected: /// \brief Potential function
-  virtual cvm::real restraint_potential(cvm::real k,  colvar*  x, const colvarvalue& xcenter) const;
-
-  /// \brief Force function
-  virtual colvarvalue restraint_force(cvm::real k,  colvar* x,  const colvarvalue& xcenter) const;
-
-  ///\brief Unit scaling
-  virtual cvm::real restraint_convert_k(cvm::real k, cvm::real dist_measure) const;
-
-};
-
-
 #endif
-
-
-
-// Emacs
-// Local Variables:
-// mode: C++
-// End:
diff --git a/lib/colvars/colvarbias_abf.cpp b/lib/colvars/colvarbias_abf.cpp
index dcbfba6acd..cf5825650c 100644
--- a/lib/colvars/colvarbias_abf.cpp
+++ b/lib/colvars/colvarbias_abf.cpp
@@ -1,3 +1,5 @@
+/// -*- c++ -*-
+
 /********************************************************************************
  * Implementation of the ABF and histogram biases                               *
  ********************************************************************************/
@@ -13,6 +15,7 @@ colvarbias_abf::colvarbias_abf (std::string const &conf, char const *key)
     gradients (NULL),
     samples (NULL)
 {
+  // TODO relax this in case of VMD plugin
   if (cvm::temperature() == 0.0)
     cvm::log ("WARNING: ABF should not be run without a thermostat or at 0 Kelvin!\n");
 
@@ -44,13 +47,13 @@ colvarbias_abf::colvarbias_abf (std::string const &conf, char const *key)
   // ************* checking the associated colvars *******************
 
   if (colvars.size() == 0) {
-    cvm::fatal_error ("Error: no collective variables specified for the ABF bias.\n");
+    cvm::error ("Error: no collective variables specified for the ABF bias.\n");
   }
 
   for (size_t i = 0; i < colvars.size(); i++) {
 
     if (colvars[i]->type() != colvarvalue::type_scalar) {
-      cvm::fatal_error ("Error: ABF bias can only use scalar-type variables.\n");
+      cvm::error ("Error: ABF bias can only use scalar-type variables.\n");
     }
 
     colvars[i]->enable (colvar::task_gradients);
@@ -84,11 +87,11 @@ colvarbias_abf::colvarbias_abf (std::string const &conf, char const *key)
 
   if (get_keyval (conf, "maxForce", max_force)) {
     if (max_force.size() != colvars.size()) {
-      cvm::fatal_error ("Error: Number of parameters to maxForce does not match number of colvars.");
+      cvm::error ("Error: Number of parameters to maxForce does not match number of colvars.");
     }
     for (size_t i=0; i<colvars.size(); i++) {
       if (max_force[i] < 0.0) {
-        cvm::fatal_error ("Error: maxForce should be non-negative.");
+        cvm::error ("Error: maxForce should be non-negative.");
       }
     }
     cap_force = true;
@@ -241,13 +244,13 @@ void colvarbias_abf::write_gradients_samples (const std::string &prefix, bool ap
 
   if (!append) cvm::backup_file (samples_out_name.c_str());
   samples_os.open (samples_out_name.c_str(), mode);
-  if (!samples_os.good()) cvm::fatal_error ("Error opening ABF samples file " + samples_out_name + " for writing");
+  if (!samples_os.good()) cvm::error ("Error opening ABF samples file " + samples_out_name + " for writing");
   samples->write_multicol (samples_os);
   samples_os.close ();
 
   if (!append) cvm::backup_file (gradients_out_name.c_str());
   gradients_os.open (gradients_out_name.c_str(), mode);
-  if (!gradients_os.good())	cvm::fatal_error ("Error opening ABF gradient file " + gradients_out_name + " for writing");
+  if (!gradients_os.good())	cvm::error ("Error opening ABF gradient file " + gradients_out_name + " for writing");
   gradients->write_multicol (gradients_os);
   gradients_os.close ();
 
@@ -257,7 +260,7 @@ void colvarbias_abf::write_gradients_samples (const std::string &prefix, bool ap
     std::ofstream pmf_os;
     // Do numerical integration and output a PMF
     pmf_os.open (pmf_out_name.c_str(), mode);
-    if (!pmf_os.good())	cvm::fatal_error ("Error opening pmf file " + pmf_out_name + " for writing");
+    if (!pmf_os.good())	cvm::error ("Error opening pmf file " + pmf_out_name + " for writing");
     gradients->write_1D_integral (pmf_os);
     pmf_os << std::endl;
     pmf_os.close ();
@@ -278,13 +281,13 @@ void colvarbias_abf::read_gradients_samples ()
 
     cvm::log ("Reading sample count from " + samples_in_name + " and gradients from " + gradients_in_name);
     is.open (samples_in_name.c_str());
-    if (!is.good()) cvm::fatal_error ("Error opening ABF samples file " + samples_in_name + " for reading");
+    if (!is.good()) cvm::error ("Error opening ABF samples file " + samples_in_name + " for reading");
     samples->read_multicol (is, true);
     is.close ();
     is.clear();
 
     is.open (gradients_in_name.c_str());
-    if (!is.good())	cvm::fatal_error ("Error opening ABF gradient file " + gradients_in_name + " for reading");
+    if (!is.good())	cvm::error ("Error opening ABF gradient file " + gradients_in_name + " for reading");
     gradients->read_multicol (is, true);
     is.close ();
   }
@@ -319,7 +322,7 @@ std::ostream & colvarbias_abf::write_restart (std::ostream& os)
 std::istream & colvarbias_abf::read_restart (std::istream& is)
 {
   if ( input_prefix.size() > 0 ) {
-    cvm::fatal_error ("ERROR: cannot provide both inputPrefix and restart information (colvarsInput)");
+    cvm::error ("ERROR: cannot provide both inputPrefix and restart information (colvarsInput)");
   }
 
   size_t const start_pos = is.tellg();
@@ -343,10 +346,10 @@ std::istream & colvarbias_abf::read_restart (std::istream& is)
   std::string name = "";
   if ( (colvarparse::get_keyval (conf, "name", name, std::string (""), colvarparse::parse_silent)) &&
          (name != this->name) )
-    cvm::fatal_error ("Error: in the restart file, the "
+    cvm::error ("Error: in the restart file, the "
                       "\"abf\" block has wrong name (" + name + ")\n");
   if ( name == "" ) {
-    cvm::fatal_error ("Error: \"abf\" block in the restart file has no name.\n");
+    cvm::error ("Error: \"abf\" block in the restart file has no name.\n");
   }
 
   if ( !(is >> key)   || !(key == "samples")) {
@@ -359,7 +362,10 @@ std::istream & colvarbias_abf::read_restart (std::istream& is)
     return is;
   }
   if (! samples->read_raw (is)) {
-    samples->read_raw_error();
+    is.clear();
+    is.seekg (start_pos, std::ios::beg);
+    is.setstate (std::ios::failbit);
+    return is;
   }
 
   if ( !(is >> key)   || !(key == "gradient")) {
@@ -372,12 +378,15 @@ std::istream & colvarbias_abf::read_restart (std::istream& is)
     return is;
   }
   if (! gradients->read_raw (is)) {
-    gradients->read_raw_error();
+    is.clear();
+    is.seekg (start_pos, std::ios::beg);
+    is.setstate (std::ios::failbit);
+    return is;
   }
 
   is >> brace;
   if (brace != "}") {
-    cvm::fatal_error ("Error: corrupt restart information for ABF bias \""+
+    cvm::error ("Error: corrupt restart information for ABF bias \""+
                       this->name+"\": no matching brace at position "+
                       cvm::to_str (is.tellg())+" in the restart file.\n");
     is.setstate (std::ios::failbit);
@@ -397,7 +406,7 @@ colvarbias_histogram::colvarbias_histogram (std::string const &conf, char const
   get_keyval (conf, "outputfreq", output_freq, cvm::restart_out_freq);
 
   if ( output_freq == 0 ) {
-    cvm::fatal_error ("User required histogram with zero output frequency");
+    cvm::error ("User required histogram with zero output frequency");
   }
 
   grid   = new colvar_grid_count    (colvars);
@@ -440,7 +449,7 @@ cvm::real colvarbias_histogram::update()
     if (cvm::debug()) cvm::log ("Histogram bias trying to write grid to disk");
 
     grid_os.open (out_name.c_str());
-    if (!grid_os.good()) cvm::fatal_error ("Error opening histogram file " + out_name + " for writing");
+    if (!grid_os.good()) cvm::error ("Error opening histogram file " + out_name + " for writing");
     grid->write_multicol (grid_os);
     grid_os.close ();
   }
@@ -472,15 +481,15 @@ std::istream & colvarbias_histogram::read_restart (std::istream& is)
   std::string name = "";
   if ( (colvarparse::get_keyval (conf, "name", name, std::string (""), colvarparse::parse_silent)) &&
          (name != this->name) )
-    cvm::fatal_error ("Error: in the restart file, the "
+    cvm::error ("Error: in the restart file, the "
                       "\"histogram\" block has a wrong name: different system?\n");
   if ( (id == -1) && (name == "") ) {
-    cvm::fatal_error ("Error: \"histogram\" block in the restart file "
+    cvm::error ("Error: \"histogram\" block in the restart file "
                       "has no name.\n");
   }
 
   if ( !(is >> key)   || !(key == "grid")) {
-    cvm::log ("Error: in reading restart configuration for histogram \""+
+    cvm::error ("Error: in reading restart configuration for histogram \""+
               this->name+"\" at position "+
               cvm::to_str (is.tellg())+" in stream.\n");
     is.clear();
@@ -489,14 +498,17 @@ std::istream & colvarbias_histogram::read_restart (std::istream& is)
     return is;
   }
   if (! grid->read_raw (is)) {
-    grid->read_raw_error();
+    is.clear();
+    is.seekg (start_pos, std::ios::beg);
+    is.setstate (std::ios::failbit);
+    return is;
   }
 
   is >> brace;
   if (brace != "}") {
-    cvm::fatal_error ("Error: corrupt restart information for ABF bias \""+
-                      this->name+"\": no matching brace at position "+
-                      cvm::to_str (is.tellg())+" in the restart file.\n");
+    cvm::error ("Error: corrupt restart information for ABF bias \""+
+                this->name+"\": no matching brace at position "+
+                cvm::to_str (is.tellg())+" in the restart file.\n");
     is.setstate (std::ios::failbit);
   }
   return is;
diff --git a/lib/colvars/colvarbias_abf.h b/lib/colvars/colvarbias_abf.h
index e82d2f08ac..6873a8f9b1 100644
--- a/lib/colvars/colvarbias_abf.h
+++ b/lib/colvars/colvarbias_abf.h
@@ -1,3 +1,5 @@
+/// -*- c++ -*-
+
 /************************************************************************
  * Headers for the ABF and histogram biases                             *
  ************************************************************************/
diff --git a/lib/colvars/colvarbias_alb.cpp b/lib/colvars/colvarbias_alb.cpp
index 41e01d9695..867203a8ab 100644
--- a/lib/colvars/colvarbias_alb.cpp
+++ b/lib/colvars/colvarbias_alb.cpp
@@ -13,6 +13,7 @@
 
 colvarbias_alb::colvarbias_alb(std::string const &conf, char const *key) :
   colvarbias(conf, key), update_calls(0), b_equilibration(true) {
+  size_t i;
 
   // get the initial restraint centers
   colvar_centers.resize (colvars.size());
@@ -29,7 +30,7 @@ colvarbias_alb::colvarbias_alb(std::string const &conf, char const *key) :
   coupling_rate.resize(colvars.size());
 
 
-  for (size_t i = 0; i < colvars.size(); i++) {
+  for (i = 0; i < colvars.size(); i++) {
     colvar_centers[i].type (colvars[i]->type());
     //zero moments
     means[i] = ssd[i] = 0;
@@ -39,7 +40,7 @@ colvarbias_alb::colvarbias_alb(std::string const &conf, char const *key) :
 
   }
   if (get_keyval (conf, "centers", colvar_centers, colvar_centers)) {
-    for (size_t i = 0; i < colvars.size(); i++) {
+    for (i = 0; i < colvars.size(); i++) {
       colvar_centers[i].apply_constraints();
     }
   } else {
@@ -52,7 +53,7 @@ colvarbias_alb::colvarbias_alb(std::string const &conf, char const *key) :
                       "that of collective variables.\n");
 
   if(!get_keyval (conf, "UpdateFrequency", update_freq, 0))
-    cvm::fatal_error("Error: must set updateFrequency for apadtive linear bias.\n");
+    cvm::fatal_error("Error: must set updateFrequency for adaptive linear bias.\n");
 
   //we split the time between updating and equilibrating
   update_freq /= 2;
@@ -67,21 +68,21 @@ colvarbias_alb::colvarbias_alb(std::string const &conf, char const *key) :
 
   //initial guess
   if(!get_keyval (conf, "forceConstant", set_coupling, set_coupling))
-    for(size_t i =0 ; i < colvars.size(); i++)
+    for(i =0 ; i < colvars.size(); i++)
       set_coupling[i] = 0.;
 
   //how we're going to increase to that point
-  for(size_t i = 0; i < colvars.size(); i++)
+  for(i = 0; i < colvars.size(); i++)
     coupling_rate[i] = (set_coupling[i] - current_coupling[i]) / update_freq;
 
 
   if(!get_keyval (conf, "forceRange", max_coupling_range, max_coupling_range)) {
     //set to default
-    for(size_t i = 0; i < colvars.size(); i++) {
+    for(i = 0; i < colvars.size(); i++) {
       if(cvm::temperature() > 0)
-	max_coupling_range[i] =   3 * cvm::temperature() * cvm::boltzmann();
+        max_coupling_range[i] =   3 * cvm::temperature() * cvm::boltzmann();
       else
-	max_coupling_range[i] =   3 * cvm::boltzmann();
+        max_coupling_range[i] =   3 * cvm::boltzmann();
     }
   }
 
@@ -89,7 +90,7 @@ colvarbias_alb::colvarbias_alb(std::string const &conf, char const *key) :
 
   if(!get_keyval (conf, "rateMax", max_coupling_rate, max_coupling_rate)) {
     //set to default
-    for(size_t i = 0; i < colvars.size(); i++) {
+    for(i = 0; i < colvars.size(); i++) {
       max_coupling_rate[i] =   max_coupling_range[i] / (10 * update_freq);
     }
   }
@@ -123,9 +124,9 @@ cvm::real colvarbias_alb::update() {
   bool finished_equil_flag = 1;
   cvm::real delta;
   for (size_t i = 0; i < colvars.size(); i++) {
-    colvar_forces[i] = -restraint_force(restraint_convert_k(current_coupling[i], colvars[i]->width),
-					colvars[i],
-					colvar_centers[i]);
+    colvar_forces[i] = -1.0 * restraint_force(restraint_convert_k(current_coupling[i], colvars[i]->width),
+                                              colvars[i],
+                                              colvar_centers[i]);
     bias_energy += restraint_potential(restraint_convert_k(current_coupling[i], colvars[i]->width),
 				       colvars[i],
 				       colvar_centers[i]);
@@ -193,7 +194,7 @@ cvm::real colvarbias_alb::update() {
       ssd[i] = 0;
 
       //stochastic if we do that update or not
-      if(colvars.size() == 1 || rand() < RAND_MAX / colvars.size()) {
+      if(colvars.size() == 1 || rand() < RAND_MAX / ((int) colvars.size())) {
 	coupling_accum[i] += step_size * step_size;
 	current_coupling[i] = set_coupling[i];
 	set_coupling[i] += max_coupling_range[i] / sqrt(coupling_accum[i]) * step_size;
@@ -294,37 +295,38 @@ std::ostream & colvarbias_alb::write_restart (std::ostream &os)
      << "  configuration {\n"
      << "    name " << this->name << "\n";
   os << "    setCoupling ";
-  for(size_t i = 0; i < colvars.size(); i++) {
+  size_t i;
+  for(i = 0; i < colvars.size(); i++) {
     os << std::setprecision (cvm::en_prec)
        << std::setw (cvm::en_width) << set_coupling[i] << "\n";
   }
   os << "    currentCoupling ";
-  for(size_t i = 0; i < colvars.size(); i++) {
+  for(i = 0; i < colvars.size(); i++) {
     os << std::setprecision (cvm::en_prec)
        << std::setw (cvm::en_width) << current_coupling[i] << "\n";
   }
   os << "    maxCouplingRange ";
-  for(size_t i = 0; i < colvars.size(); i++) {
+  for(i = 0; i < colvars.size(); i++) {
     os << std::setprecision (cvm::en_prec)
        << std::setw (cvm::en_width) << max_coupling_range[i] << "\n";
   }
   os << "    couplingRate ";
-  for(size_t i = 0; i < colvars.size(); i++) {
+  for(i = 0; i < colvars.size(); i++) {
     os << std::setprecision (cvm::en_prec)
        << std::setw (cvm::en_width) << coupling_rate[i] << "\n";
   }
   os << "    couplingAccum ";
-  for(size_t i = 0; i < colvars.size(); i++) {
+  for(i = 0; i < colvars.size(); i++) {
     os << std::setprecision (cvm::en_prec)
        << std::setw (cvm::en_width) << coupling_accum[i] << "\n";
   }
   os << "    mean ";
-  for(size_t i = 0; i < colvars.size(); i++) {
+  for(i = 0; i < colvars.size(); i++) {
     os << std::setprecision (cvm::en_prec)
        << std::setw (cvm::en_width) << means[i] << "\n";
   }
   os << "    ssd ";
-  for(size_t i = 0; i < colvars.size(); i++) {
+  for(i = 0; i < colvars.size(); i++) {
     os << std::setprecision (cvm::en_prec)
        << std::setw (cvm::en_width) << ssd[i] << "\n";
   }
diff --git a/lib/colvars/colvarbias_alb.h b/lib/colvars/colvarbias_alb.h
index 20ad20cf75..a79a9861e1 100644
--- a/lib/colvars/colvarbias_alb.h
+++ b/lib/colvars/colvarbias_alb.h
@@ -2,7 +2,7 @@
 #define COLVARBIAS_ALB_H
 
 #include "colvar.h"
-#include "colvarbias.h"
+#include "colvarbias_restraint.h"
 
 class colvarbias_alb : public colvarbias {
 
diff --git a/lib/colvars/colvarbias_meta.cpp b/lib/colvars/colvarbias_meta.cpp
index cbdd2c20f6..5f5c021ebc 100644
--- a/lib/colvars/colvarbias_meta.cpp
+++ b/lib/colvars/colvarbias_meta.cpp
@@ -1,3 +1,5 @@
+/// -*- c++ -*-
+
 #include <iostream>
 #include <sstream>
 #include <fstream>
@@ -64,7 +66,8 @@ colvarbias_meta::colvarbias_meta (std::string const &conf, char const *key)
     get_keyval (conf, "rebinGrids", rebin_grids, false);
 
     expand_grids = false;
-    for (size_t i = 0; i < colvars.size(); i++) {
+    size_t i;
+    for (i = 0; i < colvars.size(); i++) {
       if (colvars[i]->expand_boundaries) {
         expand_grids = true;
         cvm::log ("Metadynamics bias \""+this->name+"\""+
@@ -79,7 +82,7 @@ colvarbias_meta::colvarbias_meta (std::string const &conf, char const *key)
       get_keyval (conf, "dumpFreeEnergyFile", dump_fes, true, colvarparse::parse_silent);
     get_keyval (conf, "saveFreeEnergyFile", dump_fes_save, false);
 
-    for (size_t i = 0; i < colvars.size(); i++) {
+    for (i = 0; i < colvars.size(); i++) {
       colvars[i]->enable (colvar::task_grid);
     }
 
@@ -91,6 +94,9 @@ colvarbias_meta::colvarbias_meta (std::string const &conf, char const *key)
     dump_fes = false;
     dump_fes_save = false;
     dump_replica_fes = false;
+
+    hills_energy           = NULL;
+    hills_energy_gradients = NULL;
   }
 
   if (comm != single_replica) {
@@ -144,7 +150,7 @@ colvarbias_meta::colvarbias_meta (std::string const &conf, char const *key)
       replica_state_file =
         (std::string (pwd)+std::string (PATHSEP)+
          cvm::output_prefix+".colvars."+this->name+"."+replica_id+".state");
-      delete pwd;
+      delete[] pwd;
     }
 
     // now register this replica
@@ -316,7 +322,7 @@ colvarbias_meta::delete_hill (hill_iter &h)
                                    "")+".\n");
   }
 
-  if (use_grids && hills_off_grid.size()) {
+  if (use_grids && !hills_off_grid.empty()) {
     for (hill_iter hoff = hills_off_grid.begin();
          hoff != hills_off_grid.end(); hoff++) {
       if (*h == *hoff) {
@@ -458,9 +464,14 @@ cvm::real colvarbias_meta::update()
 
     case single_replica:
       if (well_tempered) {
-        std::vector<int> curr_bin = hills_energy->get_colvars_index();
-        cvm::real const hills_energy_sum_here = hills_energy->value(curr_bin);
-        cvm::real const exp_weight = std::exp(-hills_energy_sum_here/(bias_temperature*cvm::boltzmann()));
+        cvm::real hills_energy_sum_here = 0.0;
+        if (use_grids) {
+          std::vector<int> curr_bin = hills_energy->get_colvars_index();
+          hills_energy_sum_here = hills_energy->value(curr_bin);
+        } else {
+          calc_hills (new_hills_begin, hills.end(), hills_energy_sum_here);
+        }
+        cvm::real const exp_weight = std::exp(-1.0*hills_energy_sum_here/(bias_temperature*cvm::boltzmann()));
         create_hill (hill ((hill_weight*exp_weight), colvars, hill_width));
       } else {
         create_hill (hill (hill_weight, colvars, hill_width));
@@ -469,9 +480,14 @@ cvm::real colvarbias_meta::update()
 
     case multiple_replicas:
       if (well_tempered) {
-        std::vector<int> curr_bin = hills_energy->get_colvars_index();
-        cvm::real const hills_energy_sum_here = hills_energy->value(curr_bin);
-        cvm::real const exp_weight = std::exp(-hills_energy_sum_here/(bias_temperature*cvm::boltzmann()));
+        cvm::real hills_energy_sum_here = 0.0;
+        if (use_grids) {
+          std::vector<int> curr_bin = hills_energy->get_colvars_index();
+          hills_energy_sum_here = hills_energy->value(curr_bin);
+        } else {
+          calc_hills (new_hills_begin, hills.end(), hills_energy_sum_here);
+        }
+        cvm::real const exp_weight = std::exp(-1.0*hills_energy_sum_here/(bias_temperature*cvm::boltzmann()));
         create_hill (hill ((hill_weight*exp_weight), colvars, hill_width, replica_id));
       } else {
         create_hill (hill (hill_weight, colvars, hill_width, replica_id));
@@ -680,10 +696,11 @@ void colvarbias_meta::calc_hills_force (size_t const &i,
   // were already saved with their types matching those in the
   // colvars)
 
+  hill_iter h;
   switch (colvars[i]->type()) {
 
   case colvarvalue::type_scalar:
-    for (hill_iter h = h_first; h != h_last; h++) {
+    for (h = h_first; h != h_last; h++) {
       if (h->value() == 0.0) continue;
       colvarvalue const &center = h->centers[i];
       cvm::real const    half_width = 0.5 * h->widths[i];
@@ -695,7 +712,7 @@ void colvarbias_meta::calc_hills_force (size_t const &i,
 
   case colvarvalue::type_vector:
   case colvarvalue::type_unitvector:
-    for (hill_iter h = h_first; h != h_last; h++) {
+    for (h = h_first; h != h_last; h++) {
       if (h->value() == 0.0) continue;
       colvarvalue const &center = h->centers[i];
       cvm::real const    half_width = 0.5 * h->widths[i];
@@ -706,7 +723,7 @@ void colvarbias_meta::calc_hills_force (size_t const &i,
     break;
 
   case colvarvalue::type_quaternion:
-    for (hill_iter h = h_first; h != h_last; h++) {
+    for (h = h_first; h != h_last; h++) {
       if (h->value() == 0.0) continue;
       colvarvalue const &center = h->centers[i];
       cvm::real const    half_width = 0.5 * h->widths[i];
@@ -756,8 +773,8 @@ void colvarbias_meta::project_hills (colvarbias_meta::hill_iter  h_first,
     for ( ;
           (he->index_ok (he_ix)) && (hg->index_ok (hg_ix));
           count++) {
-
-      for (size_t i = 0; i < colvars.size(); i++) {
+      size_t i;
+      for (i = 0; i < colvars.size(); i++) {
         colvar_values[i] = hills_energy->bin_to_value_scalar (he_ix[i], i);
       }
 
@@ -766,7 +783,7 @@ void colvarbias_meta::project_hills (colvarbias_meta::hill_iter  h_first,
       calc_hills (h_first, h_last, hills_energy_here, colvar_values);
       he->acc_value (he_ix, hills_energy_here);
 
-      for (size_t i = 0; i < colvars.size(); i++) {
+      for (i = 0; i < colvars.size(); i++) {
         hills_forces_here[i].reset();
         calc_hills_force (i, h_first, h_last, hills_forces_here, colvar_values);
         colvar_forces_scalar[i] = hills_forces_here[i].real_value;
@@ -935,10 +952,6 @@ void colvarbias_meta::update_replicas_registry()
         }
       }
     }
-
-    // continue the cycle
-    new_replica_file = "";
-    new_replica = "";
   } else {
     cvm::fatal_error ("Error: cannot read the replicas registry file \""+
                       replicas_registry+"\".\n");
@@ -1279,7 +1292,7 @@ std::istream & colvarbias_meta::read_restart (std::istream& is)
     }
   }
 
-  bool const existing_hills = (hills.size() > 0);
+  bool const existing_hills = !hills.empty();
   size_t const old_hills_size = hills.size();
   hill_iter old_hills_end = hills.end();
   hill_iter old_hills_off_grid_end = hills_off_grid.end();
@@ -1299,7 +1312,7 @@ std::istream & colvarbias_meta::read_restart (std::istream& is)
       cvm::log ("Read "+cvm::to_str (hills.size())+
                 " hills in addition to the grids.\n");
   } else {
-    if (hills.size())
+    if (!hills.empty())
       cvm::log ("Read "+cvm::to_str (hills.size())+" hills.\n");
   }
 
@@ -1314,7 +1327,7 @@ std::istream & colvarbias_meta::read_restart (std::istream& is)
     colvar_grid_gradient *new_hills_energy_gradients =
       new colvar_grid_gradient (colvars);
 
-    if (!grids_from_restart_file || (keep_hills && hills.size())) {
+    if (!grids_from_restart_file || (keep_hills && !hills.empty())) {
       // if there are hills, recompute the new grids from them
       cvm::log ("Rebinning the energy and forces grids from "+
                 cvm::to_str (hills.size())+" hills (this may take a while)...\n");
@@ -1337,12 +1350,12 @@ std::istream & colvarbias_meta::read_restart (std::istream& is)
 
     // assuming that some boundaries have expanded, eliminate those
     // off-grid hills that aren't necessary any more
-    if (hills.size())
+    if (!hills.empty())
       recount_hills_off_grid (hills.begin(), hills.end(), hills_energy);
   }
 
   if (use_grids) {
-    if (hills_off_grid.size()) {
+    if (!hills_off_grid.empty()) {
       cvm::log (cvm::to_str (hills_off_grid.size())+" hills are near the "
                 "grid boundaries: they will be computed analytically "
                 "and saved to the state files.\n");
@@ -1656,15 +1669,16 @@ std::string colvarbias_meta::hill::output_traj()
 
   os.setf (std::ios::scientific, std::ios::floatfield);
 
+  size_t i;
   os << "  ";
-  for (size_t i = 0; i < centers.size(); i++) {
+  for (i = 0; i < centers.size(); i++) {
     os << " ";
     os << std::setprecision (cvm::cv_prec)
        << std::setw (cvm::cv_width)  << centers[i];
   }
 
   os << "  ";
-  for (size_t i = 0; i < widths.size(); i++) {
+  for (i = 0; i < widths.size(); i++) {
     os << " ";
     os << std::setprecision (cvm::cv_prec)
        << std::setw (cvm::cv_width) << widths[i];
@@ -1692,8 +1706,9 @@ std::ostream & operator << (std::ostream &os, colvarbias_meta::hill const &h)
   if (h.replica.size())
     os << "  replicaID  " << h.replica << "\n";
 
+  size_t i;
   os << "  centers ";
-  for (size_t i = 0; i < (h.centers).size(); i++) {
+  for (i = 0; i < (h.centers).size(); i++) {
     os << " "
        << std::setprecision (cvm::cv_prec)
        << std::setw (cvm::cv_width)
@@ -1702,7 +1717,7 @@ std::ostream & operator << (std::ostream &os, colvarbias_meta::hill const &h)
   os << "\n";
 
   os << "  widths  ";
-  for (size_t i = 0; i < (h.widths).size(); i++) {
+  for (i = 0; i < (h.widths).size(); i++) {
     os << " "
        << std::setprecision (cvm::cv_prec)
        << std::setw (cvm::cv_width)
diff --git a/lib/colvars/colvarbias_meta.h b/lib/colvars/colvarbias_meta.h
index 8c3eb91003..42faac9d5c 100644
--- a/lib/colvars/colvarbias_meta.h
+++ b/lib/colvars/colvarbias_meta.h
@@ -1,3 +1,5 @@
+/// -*- c++ -*-
+
 #ifndef COLVARBIAS_META_H
 #define COLVARBIAS_META_H
 
@@ -224,7 +226,7 @@ protected:
   std::ofstream          replica_hills_os;
 
   /// Position within replica_hills_file (when reading it)
-  size_t                 replica_hills_file_pos;
+  int                    replica_hills_file_pos;
 
 };
 
@@ -417,9 +419,3 @@ public:
 
 
 #endif
-
-
-// Emacs
-// Local Variables:
-// mode: C++
-// End:
diff --git a/lib/colvars/colvarbias_restraint.cpp b/lib/colvars/colvarbias_restraint.cpp
new file mode 100644
index 0000000000..f5e2ae8e76
--- /dev/null
+++ b/lib/colvars/colvarbias_restraint.cpp
@@ -0,0 +1,530 @@
+/// -*- c++ -*-
+
+#include "colvarmodule.h"
+#include "colvarvalue.h"
+#include "colvarbias_restraint.h"
+
+
+colvarbias_restraint::colvarbias_restraint (std::string const &conf,
+                                          char const *key)
+  : colvarbias (conf, key),
+    target_nstages (0),
+    target_nsteps (0)
+{
+  get_keyval (conf, "forceConstant", force_k, 1.0);
+
+  // get the initial restraint centers
+  colvar_centers.resize (colvars.size());
+  colvar_centers_raw.resize (colvars.size());
+  for (size_t i = 0; i < colvars.size(); i++) {
+    colvar_centers[i].type (colvars[i]->type());
+    colvar_centers_raw[i].type (colvars[i]->type());
+  }
+  if (get_keyval (conf, "centers", colvar_centers, colvar_centers)) {
+    for (size_t i = 0; i < colvars.size(); i++) {
+      colvar_centers[i].apply_constraints();
+      colvar_centers_raw[i] = colvar_centers[i];
+    }
+  } else {
+    colvar_centers.clear();
+    cvm::error ("Error: must define the initial centers of the restraints.\n");
+  }
+
+  if (colvar_centers.size() != colvars.size())
+    cvm::error ("Error: number of centers does not match "
+                      "that of collective variables.\n");
+
+  if (get_keyval (conf, "targetCenters", target_centers, colvar_centers)) {
+    b_chg_centers = true;
+    for (size_t i = 0; i < target_centers.size(); i++) {
+      target_centers[i].apply_constraints();
+    }
+  } else {
+    b_chg_centers = false;
+    target_centers.clear();
+  }
+
+  if (get_keyval (conf, "targetForceConstant", target_force_k, 0.0)) {
+    if (b_chg_centers)
+      cvm::error ("Error: cannot specify both targetCenters and targetForceConstant.\n");
+
+    starting_force_k = force_k;
+    b_chg_force_k = true;
+
+    get_keyval (conf, "targetEquilSteps", target_equil_steps, 0);
+
+    get_keyval (conf, "lambdaSchedule", lambda_schedule, lambda_schedule);
+    if (lambda_schedule.size()) {
+      // There is one more lambda-point than stages
+      target_nstages = lambda_schedule.size() - 1;
+    }
+  } else {
+    b_chg_force_k = false;
+  }
+
+  if (b_chg_centers || b_chg_force_k) {
+    get_keyval (conf, "targetNumSteps", target_nsteps, 0);
+    if (!target_nsteps)
+      cvm::error ("Error: targetNumSteps must be non-zero.\n");
+
+    if (get_keyval (conf, "targetNumStages", target_nstages, target_nstages) &&
+        lambda_schedule.size()) {
+      cvm::error ("Error: targetNumStages and lambdaSchedule are incompatible.\n");
+    }
+
+    if (target_nstages) {
+      // This means that either numStages of lambdaSchedule has been provided
+      stage = 0;
+      restraint_FE = 0.0;
+    }
+
+    if (get_keyval (conf, "targetForceExponent", force_k_exp, 1.0)) {
+      if (! b_chg_force_k)
+        cvm::log ("Warning: not changing force constant: targetForceExponent will be ignored\n");
+      if (force_k_exp < 1.0)
+        cvm::log ("Warning: for all practical purposes, targetForceExponent should be 1.0 or greater.\n");
+    }
+  }
+
+  get_keyval (conf, "outputCenters", b_output_centers, false);
+  if (b_chg_centers) {
+    get_keyval (conf, "outputAccumulatedWork", b_output_acc_work, false);
+  } else {
+    b_output_acc_work = false;
+  }
+  acc_work = 0.0;
+
+  if (cvm::debug())
+    cvm::log ("Done initializing a new restraint bias.\n");
+}
+
+colvarbias_restraint::~colvarbias_restraint ()
+{
+  if (cvm::n_rest_biases > 0)
+    cvm::n_rest_biases -= 1;
+}
+
+
+void colvarbias_restraint::change_configuration (std::string const &conf)
+{
+  get_keyval (conf, "forceConstant", force_k, force_k);
+  if (get_keyval (conf, "centers", colvar_centers, colvar_centers)) {
+    for (size_t i = 0; i < colvars.size(); i++) {
+      colvar_centers[i].apply_constraints();
+      colvar_centers_raw[i] = colvar_centers[i];
+    }
+  }
+}
+
+
+cvm::real colvarbias_restraint::energy_difference (std::string const &conf)
+{
+  std::vector<colvarvalue> alt_colvar_centers;
+  cvm::real alt_force_k;
+  cvm::real alt_bias_energy = 0.0;
+
+  get_keyval (conf, "forceConstant", alt_force_k, force_k);
+
+  alt_colvar_centers.resize (colvars.size());
+  size_t i;
+  for (i = 0; i < colvars.size(); i++) {
+    alt_colvar_centers[i].type (colvars[i]->type());
+  }
+  if (get_keyval (conf, "centers", alt_colvar_centers, colvar_centers)) {
+    for (i = 0; i < colvars.size(); i++) {
+      colvar_centers[i].apply_constraints();
+    }
+  }
+
+  for (i = 0; i < colvars.size(); i++) {
+    alt_bias_energy += restraint_potential(restraint_convert_k(alt_force_k, colvars[i]->width),
+					   colvars[i],
+					   alt_colvar_centers[i]);
+  }
+
+  return alt_bias_energy - bias_energy;
+}
+
+
+cvm::real colvarbias_restraint::update()
+{
+  bias_energy = 0.0;
+
+  if (cvm::debug())
+    cvm::log ("Updating the restraint bias \""+this->name+"\".\n");
+
+  // Setup first stage of staged variable force constant calculation
+  if (b_chg_force_k && target_nstages && cvm::step_absolute() == 0) {
+    cvm::real lambda;
+    if (lambda_schedule.size()) {
+      lambda = lambda_schedule[0];
+    } else {
+      lambda = 0.0;
+    }
+    force_k = starting_force_k + (target_force_k - starting_force_k)
+              * std::pow (lambda, force_k_exp);
+    cvm::log ("Restraint " + this->name + ", stage " +
+        cvm::to_str(stage) + " : lambda = " + cvm::to_str(lambda));
+    cvm::log ("Setting force constant to " + cvm::to_str (force_k));
+  }
+
+  if (b_chg_centers) {
+
+    if (!centers_incr.size()) {
+      // if this is the first calculation, calculate the advancement
+      // at each simulation step (or stage, if applicable)
+      // (take current stage into account: it can be non-zero
+      //  if we are restarting a staged calculation)
+      centers_incr.resize (colvars.size());
+      for (size_t i = 0; i < colvars.size(); i++) {
+        centers_incr[i].type (colvars[i]->type());
+        centers_incr[i] = (target_centers[i] - colvar_centers_raw[i]) /
+          cvm::real ( target_nstages ? (target_nstages - stage) :
+                                      (target_nsteps - cvm::step_absolute()));
+      }
+      if (cvm::debug()) {
+        cvm::log ("Center increment for the restraint bias \""+
+                  this->name+"\": "+cvm::to_str (centers_incr)+" at stage "+cvm::to_str (stage)+ ".\n");
+      }
+    }
+
+    if (target_nstages) {
+      if ((cvm::step_relative() > 0)
+            && (cvm::step_absolute() % target_nsteps) == 0
+            && stage < target_nstages) {
+
+          for (size_t i = 0; i < colvars.size(); i++) {
+            colvar_centers_raw[i] += centers_incr[i];
+            colvar_centers[i] = colvar_centers_raw[i];
+            colvars[i]->wrap(colvar_centers[i]);
+            colvar_centers[i].apply_constraints();
+          }
+          stage++;
+          cvm::log ("Moving restraint \"" + this->name +
+              "\" stage " + cvm::to_str(stage) +
+              " : setting centers to " + cvm::to_str (colvar_centers) +
+              " at step " +  cvm::to_str (cvm::step_absolute()));
+      }
+    } else if ((cvm::step_relative() > 0) && (cvm::step_absolute() <= target_nsteps)) {
+      // move the restraint centers in the direction of the targets
+      // (slow growth)
+      for (size_t i = 0; i < colvars.size(); i++) {
+        colvar_centers_raw[i] += centers_incr[i];
+        colvar_centers[i] = colvar_centers_raw[i];
+        colvars[i]->wrap(colvar_centers[i]);
+        colvar_centers[i].apply_constraints();
+      }
+    }
+
+    if (cvm::debug())
+      cvm::log ("Current centers for the restraint bias \""+
+                this->name+"\": "+cvm::to_str (colvar_centers)+".\n");
+  }
+
+  if (b_chg_force_k) {
+    // Coupling parameter, between 0 and 1
+    cvm::real lambda;
+
+    if (target_nstages) {
+      // TI calculation: estimate free energy derivative
+      // need current lambda
+      if (lambda_schedule.size()) {
+        lambda = lambda_schedule[stage];
+      } else {
+        lambda = cvm::real(stage) / cvm::real(target_nstages);
+      }
+
+      if (target_equil_steps == 0 || cvm::step_absolute() % target_nsteps >= target_equil_steps) {
+        // Start averaging after equilibration period, if requested
+
+        // Square distance normalized by square colvar width
+        cvm::real dist_sq = 0.0;
+        for (size_t i = 0; i < colvars.size(); i++) {
+          dist_sq += colvars[i]->dist2 (colvars[i]->value(), colvar_centers[i])
+            / (colvars[i]->width * colvars[i]->width);
+        }
+
+        restraint_FE += 0.5 * force_k_exp * std::pow(lambda, force_k_exp - 1.0)
+          * (target_force_k - starting_force_k) * dist_sq;
+      }
+
+      // Finish current stage...
+      if (cvm::step_absolute() % target_nsteps == 0 &&
+          cvm::step_absolute() > 0) {
+
+          cvm::log ("Lambda= " + cvm::to_str (lambda) + " dA/dLambda= "
+              + cvm::to_str (restraint_FE / cvm::real(target_nsteps - target_equil_steps)));
+
+        //  ...and move on to the next one
+        if (stage < target_nstages) {
+
+          restraint_FE = 0.0;
+          stage++;
+          if (lambda_schedule.size()) {
+            lambda = lambda_schedule[stage];
+          } else {
+            lambda = cvm::real(stage) / cvm::real(target_nstages);
+          }
+          force_k = starting_force_k + (target_force_k - starting_force_k)
+                    * std::pow (lambda, force_k_exp);
+          cvm::log ("Restraint " + this->name + ", stage " +
+              cvm::to_str(stage) + " : lambda = " + cvm::to_str(lambda));
+          cvm::log ("Setting force constant to " + cvm::to_str (force_k));
+        }
+      }
+    } else if (cvm::step_absolute() <= target_nsteps) {
+      // update force constant (slow growth)
+      lambda = cvm::real(cvm::step_absolute()) / cvm::real(target_nsteps);
+      force_k = starting_force_k + (target_force_k - starting_force_k)
+          * std::pow (lambda, force_k_exp);
+    }
+  }
+
+  if (cvm::debug())
+    cvm::log ("Done updating the restraint bias \""+this->name+"\".\n");
+
+  // Force and energy calculation
+  for (size_t i = 0; i < colvars.size(); i++) {
+    colvar_forces[i] = -1.0 * restraint_force(restraint_convert_k(force_k, colvars[i]->width),
+                                              colvars[i],
+                                              colvar_centers[i]);
+    bias_energy += restraint_potential(restraint_convert_k(force_k, colvars[i]->width),
+				       colvars[i],
+				       colvar_centers[i]);
+    if (cvm::debug()) {
+      cvm::log ("dist_grad["+cvm::to_str (i)+
+                "] = "+cvm::to_str (colvars[i]->dist2_lgrad (colvars[i]->value(),
+                                                             colvar_centers[i]))+"\n");
+    }
+  }
+
+  if (b_output_acc_work) {
+    if ((cvm::step_relative() > 0) || (cvm::step_absolute() == 0)) {
+      for (size_t i = 0; i < colvars.size(); i++) {
+        // project forces on the calculated increments at this step
+        acc_work += colvar_forces[i] * centers_incr[i];
+      }
+    }
+  }
+
+  if (cvm::debug())
+    cvm::log ("Current forces for the restraint bias \""+
+              this->name+"\": "+cvm::to_str (colvar_forces)+".\n");
+
+  return bias_energy;
+}
+
+
+std::istream & colvarbias_restraint::read_restart (std::istream &is)
+{
+  size_t const start_pos = is.tellg();
+
+  cvm::log ("Restarting restraint bias \""+
+            this->name+"\".\n");
+
+  std::string key, brace, conf;
+  if ( !(is >> key)   || !(key == "restraint" || key == "harmonic") ||
+       !(is >> brace) || !(brace == "{") ||
+       !(is >> colvarparse::read_block ("configuration", conf)) ) {
+
+    cvm::log ("Error: in reading restart configuration for restraint bias \""+
+              this->name+"\" at position "+
+              cvm::to_str (is.tellg())+" in stream.\n");
+    is.clear();
+    is.seekg (start_pos, std::ios::beg);
+    is.setstate (std::ios::failbit);
+    return is;
+  }
+
+//   int id = -1;
+  std::string name = "";
+//   if ( ( (colvarparse::get_keyval (conf, "id", id, -1, colvarparse::parse_silent)) &&
+//          (id != this->id) ) ||
+  if ( (colvarparse::get_keyval (conf, "name", name, std::string (""), colvarparse::parse_silent)) &&
+       (name != this->name) )
+    cvm::error ("Error: in the restart file, the "
+                      "\"restraint\" block has a wrong name\n");
+//   if ( (id == -1) && (name == "") ) {
+  if (name.size() == 0) {
+    cvm::error ("Error: \"restraint\" block in the restart file "
+                      "has no identifiers.\n");
+  }
+
+  if (b_chg_centers) {
+//    cvm::log ("Reading the updated restraint centers from the restart.\n");
+    if (!get_keyval (conf, "centers", colvar_centers))
+      cvm::error ("Error: restraint centers are missing from the restart.\n");
+    if (!get_keyval (conf, "centers_raw", colvar_centers_raw))
+      cvm::error ("Error: \"raw\" restraint centers are missing from the restart.\n");
+  }
+
+  if (b_chg_force_k) {
+//    cvm::log ("Reading the updated force constant from the restart.\n");
+    if (!get_keyval (conf, "forceConstant", force_k))
+      cvm::error ("Error: force constant is missing from the restart.\n");
+  }
+
+  if (target_nstages) {
+//    cvm::log ("Reading current stage from the restart.\n");
+    if (!get_keyval (conf, "stage", stage))
+      cvm::error ("Error: current stage is missing from the restart.\n");
+  }
+
+  if (b_output_acc_work) {
+    if (!get_keyval (conf, "accumulatedWork", acc_work))
+      cvm::error ("Error: accumulatedWork is missing from the restart.\n");
+  }
+
+  is >> brace;
+  if (brace != "}") {
+    cvm::error ("Error: corrupt restart information for restraint bias \""+
+                      this->name+"\": no matching brace at position "+
+                      cvm::to_str (is.tellg())+" in the restart file.\n");
+    is.setstate (std::ios::failbit);
+  }
+  return is;
+}
+
+
+std::ostream & colvarbias_restraint::write_restart (std::ostream &os)
+{
+  os << "restraint {\n"
+     << "  configuration {\n"
+    //      << "    id " << this->id << "\n"
+     << "    name " << this->name << "\n";
+
+  if (b_chg_centers) {
+    size_t i;
+    os << "    centers ";
+    for (i = 0; i < colvars.size(); i++) {
+      os << " " << colvar_centers[i];
+    }
+    os << "\n";
+    os << "    centers_raw ";
+    for (i = 0; i < colvars.size(); i++) {
+      os << " " << colvar_centers_raw[i];
+    }
+    os << "\n";
+  }
+
+  if (b_chg_force_k) {
+    os << "    forceConstant "
+       << std::setprecision (cvm::en_prec)
+       << std::setw (cvm::en_width) << force_k << "\n";
+  }
+
+  if (target_nstages) {
+    os << "    stage " << std::setw (cvm::it_width)
+       << stage << "\n";
+  }
+
+  if (b_output_acc_work) {
+    os << "    accumulatedWork " << acc_work << "\n";
+  }
+
+  os << "  }\n"
+     << "}\n\n";
+
+  return os;
+}
+
+
+std::ostream & colvarbias_restraint::write_traj_label (std::ostream &os)
+{
+  os << " ";
+
+  if (b_output_energy)
+    os << " E_"
+       << cvm::wrap_string (this->name, cvm::en_width-2);
+
+  if (b_output_centers)
+    for (size_t i = 0; i < colvars.size(); i++) {
+      size_t const this_cv_width = (colvars[i]->value()).output_width (cvm::cv_width);
+      os << " x0_"
+         << cvm::wrap_string (colvars[i]->name, this_cv_width-3);
+    }
+
+  if (b_output_acc_work)
+    os << " W_"
+       << cvm::wrap_string (this->name, cvm::en_width-2);
+
+  return os;
+}
+
+
+std::ostream & colvarbias_restraint::write_traj (std::ostream &os)
+{
+  os << " ";
+
+  if (b_output_energy)
+    os << " "
+       << std::setprecision (cvm::en_prec) << std::setw (cvm::en_width)
+       << bias_energy;
+
+  if (b_output_centers)
+    for (size_t i = 0; i < colvars.size(); i++) {
+      os << " "
+         << std::setprecision (cvm::cv_prec) << std::setw (cvm::cv_width)
+         << colvar_centers[i];
+    }
+
+  if (b_output_acc_work)
+    os << " "
+       << std::setprecision (cvm::en_prec) << std::setw (cvm::en_width)
+       << acc_work;
+
+  return os;
+}
+
+colvarbias_restraint_harmonic::colvarbias_restraint_harmonic(std::string const &conf, char const *key) :
+  colvarbias_restraint(conf, key) {
+  for (size_t i = 0; i < colvars.size(); i++) {
+    if (colvars[i]->width != 1.0)
+      cvm::log ("The force constant for colvar \""+colvars[i]->name+
+                "\" will be rescaled to "+
+                cvm::to_str (restraint_convert_k(force_k, colvars[i]->width))+
+                " according to the specified width.\n");
+  }
+}
+
+cvm::real colvarbias_restraint_harmonic::restraint_potential(cvm::real k,  colvar* x,  const colvarvalue &xcenter) const
+{
+  return 0.5 * k * x->dist2(x->value(), xcenter);
+}
+
+colvarvalue colvarbias_restraint_harmonic::restraint_force(cvm::real k,  colvar* x,  const colvarvalue &xcenter) const
+{
+  return 0.5 * k * x->dist2_lgrad(x->value(), xcenter);
+}
+
+cvm::real colvarbias_restraint_harmonic::restraint_convert_k(cvm::real k, cvm::real dist_measure) const
+{
+  return k / (dist_measure * dist_measure);
+}
+
+
+colvarbias_restraint_linear::colvarbias_restraint_linear(std::string const &conf, char const *key) :
+  colvarbias_restraint(conf, key) {
+  for (size_t i = 0; i < colvars.size(); i++) {
+    if (colvars[i]->width != 1.0)
+      cvm::log ("The force constant for colvar \""+colvars[i]->name+
+                "\" will be rescaled to "+
+                cvm::to_str (restraint_convert_k(force_k, colvars[i]->width))+
+                " according to the specified width.\n");
+  }
+}
+
+cvm::real colvarbias_restraint_linear::restraint_potential(cvm::real k,  colvar* x,  const colvarvalue &xcenter) const
+{
+  return k * (x->value() - xcenter);
+}
+
+colvarvalue colvarbias_restraint_linear::restraint_force(cvm::real k,  colvar* x,  const colvarvalue &xcenter) const
+{
+  return k;
+}
+
+cvm::real colvarbias_restraint_linear::restraint_convert_k(cvm::real k, cvm::real dist_measure) const
+{
+  return k / dist_measure;
+}
diff --git a/lib/colvars/colvarbias_restraint.h b/lib/colvars/colvarbias_restraint.h
new file mode 100644
index 0000000000..1e55c6e079
--- /dev/null
+++ b/lib/colvars/colvarbias_restraint.h
@@ -0,0 +1,153 @@
+/// -*- c++ -*-
+
+#ifndef COLVARBIAS_RESTRAINT_H
+#define COLVARBIAS_RESTRAINT_H
+
+#include "colvarbias.h"
+
+/// \brief Bias restraint, optionally moving towards a target
+/// (implementation of \link colvarbias \endlink)
+class colvarbias_restraint : public colvarbias {
+
+public:
+
+  /// Retrieve colvar values and calculate their biasing forces
+  virtual cvm::real update();
+
+  /// Load new configuration - force constant and/or centers only
+  virtual void change_configuration(std::string const &conf);
+
+  /// Calculate change in energy from using alternate configuration
+  virtual cvm::real energy_difference(std::string const &conf);
+
+  /// Read the bias configuration from a restart file
+  virtual std::istream & read_restart (std::istream &is);
+
+  /// Write the bias configuration to a restart file
+  virtual std::ostream & write_restart (std::ostream &os);
+
+  /// Write a label to the trajectory file (comment line)
+  virtual std::ostream & write_traj_label (std::ostream &os);
+
+  /// Output quantities such as the bias energy to the trajectory file
+  virtual std::ostream & write_traj (std::ostream &os);
+
+  /// \brief Constructor
+  colvarbias_restraint (std::string const &conf, char const *key);
+
+  /// Destructor
+  virtual ~colvarbias_restraint();
+
+
+protected:
+
+  /// \brief Potential function
+  virtual cvm::real restraint_potential(cvm::real k, colvar* x, const colvarvalue& xcenter) const = 0;
+
+  /// \brief Force function
+  virtual colvarvalue restraint_force(cvm::real k, colvar* x, const colvarvalue& xcenter) const = 0;
+
+  ///\brief Unit scaling
+  virtual cvm::real restraint_convert_k(cvm::real k, cvm::real dist_measure) const = 0;
+
+  /// \brief Restraint centers
+  std::vector<colvarvalue> colvar_centers;
+
+  /// \brief Restraint centers without wrapping or constraints applied
+  std::vector<colvarvalue> colvar_centers_raw;
+
+  /// \brief Moving target?
+  bool b_chg_centers;
+
+  /// \brief New restraint centers
+  std::vector<colvarvalue> target_centers;
+
+  /// \brief Amplitude of the restraint centers' increment at each step
+  /// (or stage) towards the new values (calculated from target_nsteps)
+  std::vector<colvarvalue> centers_incr;
+
+  /// Whether to write the current restraint centers to the trajectory file
+  bool b_output_centers;
+
+  /// Whether to write the current accumulated work to the trajectory file
+  bool b_output_acc_work;
+
+  /// \brief Accumulated work
+  cvm::real acc_work;
+
+  /// \brief Restraint force constant
+  cvm::real force_k;
+
+  /// \brief Changing force constant?
+  bool b_chg_force_k;
+
+  /// \brief Restraint force constant (target value)
+  cvm::real target_force_k;
+
+  /// \brief Restraint force constant (starting value)
+  cvm::real starting_force_k;
+
+  /// \brief Lambda-schedule for custom varying force constant
+  std::vector<cvm::real> lambda_schedule;
+
+  /// \brief Exponent for varying the force constant
+  cvm::real force_k_exp;
+
+  /// \brief Intermediate quantity to compute the restraint free energy
+  /// (in TI, would be the accumulating FE derivative)
+  cvm::real restraint_FE;
+
+
+  /// \brief Equilibration steps for restraint FE calculation through TI
+  cvm::real target_equil_steps;
+
+  /// \brief Number of stages over which to perform the change
+  /// If zero, perform a continuous change
+  int target_nstages;
+
+  /// \brief Number of current stage of the perturbation
+  int stage;
+
+  /// \brief Number of steps required to reach the target force constant
+  /// or restraint centers
+  size_t target_nsteps;
+};
+
+/// \brief Harmonic bias restraint
+/// (implementation of \link colvarbias_restraint \endlink)
+class colvarbias_restraint_harmonic : public colvarbias_restraint {
+
+public:
+  colvarbias_restraint_harmonic(std::string const &conf, char const *key);
+
+protected: /// \brief Potential function
+  virtual cvm::real restraint_potential(cvm::real k,  colvar*  x, const colvarvalue& xcenter) const;
+
+  /// \brief Force function
+  virtual colvarvalue restraint_force(cvm::real k,  colvar* x,  const colvarvalue& xcenter) const;
+
+  ///\brief Unit scaling
+  virtual cvm::real restraint_convert_k(cvm::real k, cvm::real dist_measure) const;
+
+};
+
+/// \brief Linear bias restraint
+/// (implementation of \link colvarbias_restraint \endlink)
+class colvarbias_restraint_linear : public colvarbias_restraint {
+
+public:
+  colvarbias_restraint_linear(std::string const &conf, char const *key);
+
+protected: /// \brief Potential function
+  virtual cvm::real restraint_potential(cvm::real k,  colvar*  x, const colvarvalue& xcenter) const;
+
+  /// \brief Force function
+  virtual colvarvalue restraint_force(cvm::real k,  colvar* x,  const colvarvalue& xcenter) const;
+
+  ///\brief Unit scaling
+  virtual cvm::real restraint_convert_k(cvm::real k, cvm::real dist_measure) const;
+
+};
+
+
+#endif
diff --git a/lib/colvars/colvarcomp.cpp b/lib/colvars/colvarcomp.cpp
index f509d8fcc3..f333f5db3e 100644
--- a/lib/colvars/colvarcomp.cpp
+++ b/lib/colvars/colvarcomp.cpp
@@ -1,3 +1,5 @@
+/// -*- c++ -*-
+
 #include "colvarmodule.h"
 #include "colvarvalue.h"
 #include "colvar.h"
@@ -78,18 +80,14 @@ void colvar::cvc::debug_gradients (cvm::atom_group &group)
   // this function should work for any scalar variable:
   // the only difference will be the name of the atom group (here, "group")
 
-  // collect into a vector for convenience
-  std::vector<cvm::rvector> gradients (group.size());
-  for (size_t i = 0; i < group.size(); i++) {
-    gradients[i] = group[i].grad;
-  }
+  if (group.b_dummy) return;
 
   cvm::rotation const rot_0 = group.rot;
   cvm::rotation const rot_inv = group.rot.inverse();
 
   cvm::real const x_0 = x.real_value;
 
-  cvm::log ("gradients     = "+cvm::to_str (gradients)+"\n");
+  // cvm::log ("gradients     = "+cvm::to_str (gradients)+"\n");
 
   // it only makes sense to debug the fit gradients
   // when the fitting group is the same as this group
@@ -131,7 +129,8 @@ void colvar::cvc::debug_gradients (cvm::atom_group &group)
       cvm::log ("Atom "+cvm::to_str (ia)+", component "+cvm::to_str (id)+":\n");
       cvm::log ("dx(actual) = "+cvm::to_str (x_1 - x_0,
                              21, 14)+"\n");
-      cvm::real const dx_pred = (group.fit_gradients.size() && (group.ref_pos_group == NULL)) ?
+      //cvm::real const dx_pred = (group.fit_gradients.size() && (group.ref_pos_group == NULL)) ?
+      cvm::real const dx_pred = (group.fit_gradients.size()) ?
         (cvm::debug_gradients_step_size * (atom_grad[id] + group.fit_gradients[ia][id])) :
         (cvm::debug_gradients_step_size * atom_grad[id]);
       cvm::log ("dx(interp) = "+cvm::to_str (dx_pred,
@@ -141,7 +140,45 @@ void colvar::cvc::debug_gradients (cvm::atom_group &group)
                              std::fabs (x_1 - x_0),
                              12, 5)+
                 ".\n");
-
     }
   }
+
+/*
+ * The code below is WIP
+ */
+//   if (group.ref_pos_group != NULL) {
+//     cvm::atom_group &ref = *group.ref_pos_group;
+//     group.calc_fit_gradients();
+//
+//     for (size_t ia = 0; ia < ref.size(); ia++) {
+//
+//       for (size_t id = 0; id < 3; id++) {
+//         // (re)read original positions
+//         group.read_positions();
+//         ref.read_positions();
+//         // change one coordinate
+//         ref[ia].pos[id] += cvm::debug_gradients_step_size;
+//         group.calc_apply_roto_translation();
+//         calc_value();
+//         cvm::real const x_1 = x.real_value;
+//         cvm::log ("refPosGroup atom "+cvm::to_str (ia)+", component "+cvm::to_str (id)+":\n");
+//         cvm::log ("dx(actual) = "+cvm::to_str (x_1 - x_0,
+//                                21, 14)+"\n");
+//         //cvm::real const dx_pred = (group.fit_gradients.size() && (group.ref_pos_group == NULL)) ?
+//         // cvm::real const dx_pred = (group.fit_gradients.size()) ?
+//         //  (cvm::debug_gradients_step_size * (atom_grad[id] + group.fit_gradients[ia][id])) :
+//         //  (cvm::debug_gradients_step_size * atom_grad[id]);
+//         cvm::real const dx_pred = cvm::debug_gradients_step_size * ref.fit_gradients[ia][id];
+//         cvm::log ("dx(interp) = "+cvm::to_str (dx_pred,
+//                                21, 14)+"\n");
+//         cvm::log ("|dx(actual) - dx(interp)|/|dx(actual)| = "+
+//                   cvm::to_str (std::fabs (x_1 - x_0 - dx_pred) /
+//                                std::fabs (x_1 - x_0),
+//                                12, 5)+
+//                   ".\n");
+//       }
+//     }
+//   }
+
+  return;
 }
diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h
index 6a4315d9d1..1785d090c6 100644
--- a/lib/colvars/colvarcomp.h
+++ b/lib/colvars/colvarcomp.h
@@ -1,3 +1,5 @@
+/// -*- c++ -*-
+
 #ifndef COLVARCOMP_H
 #define COLVARCOMP_H
 
@@ -296,8 +298,8 @@ inline cvm::real colvar::cvc::compare (colvarvalue const &x1,
   if (this->type() == colvarvalue::type_scalar) {
     return cvm::real (x1 - x2);
   } else {
-    cvm::fatal_error ("Error: you requested an operation which requires "
-                      "comparison between two non-scalar values.\n");
+    cvm::error ("Error: you requested an operation which requires "
+                "comparison between two non-scalar values.\n");
     return 0.0;
   }
 }
@@ -1050,6 +1052,31 @@ public:
 };
 
 
+/// \brief Colvar component: cosine of the angle of rotation with respect to a set
+/// of reference coordinates (colvarvalue::type_scalar type, range
+/// [-1:1])
+class colvar::orientation_proj
+  : public colvar::orientation
+{
+public:
+
+  orientation_proj (std::string const &conf);
+  orientation_proj();
+  virtual inline ~orientation_proj() {}
+  virtual void calc_value();
+  virtual void calc_gradients();
+  virtual void apply_force (colvarvalue const &force);
+  virtual cvm::real dist2 (colvarvalue const &x1,
+                           colvarvalue const &x2) const;
+  virtual colvarvalue dist2_lgrad (colvarvalue const &x1,
+                                   colvarvalue const &x2) const;
+  virtual colvarvalue dist2_rgrad (colvarvalue const &x1,
+                                   colvarvalue const &x2) const;
+  virtual cvm::real compare (colvarvalue const &x1,
+                             colvarvalue const &x2) const;
+};
+
+
 /// \brief Colvar component: projection of the orientation vector onto
 /// a predefined axis (colvarvalue::type_scalar type, range [-1:1])
 class colvar::tilt
@@ -1199,6 +1226,7 @@ public:
   simple_scalar_dist_functions (inertia_z)
   simple_scalar_dist_functions (rmsd)
   simple_scalar_dist_functions (orientation_angle)
+  simple_scalar_dist_functions (orientation_proj)
   simple_scalar_dist_functions (tilt)
   simple_scalar_dist_functions (eigenvector)
   //  simple_scalar_dist_functions (alpha_dihedrals)
@@ -1379,7 +1407,7 @@ inline colvarvalue colvar::distance_vec::dist2_rgrad (colvarvalue const &x1,
 inline cvm::real colvar::distance_vec::compare (colvarvalue const &x1,
                                                 colvarvalue const &x2) const
 {
-  cvm::fatal_error ("Error: cannot compare() two distance vectors.\n");
+  cvm::error ("Error: cannot compare() two distance vectors.\n");
   return 0.0;
 }
 
@@ -1404,7 +1432,7 @@ inline colvarvalue colvar::distance_dir::dist2_rgrad (colvarvalue const &x1,
 inline cvm::real colvar::distance_dir::compare (colvarvalue const &x1,
                                                 colvarvalue const &x2) const
 {
-  cvm::fatal_error ("Error: cannot compare() two distance directions.\n");
+  cvm::error ("Error: cannot compare() two distance directions.\n");
   return 0.0;
 }
 
@@ -1431,15 +1459,9 @@ inline colvarvalue colvar::orientation::dist2_rgrad (colvarvalue const &x1,
 inline cvm::real colvar::orientation::compare (colvarvalue const &x1,
                                                colvarvalue const &x2) const
 {
-  cvm::fatal_error ("Error: cannot compare() two quaternions.\n");
+  cvm::error ("Error: cannot compare() two quaternions.\n");
   return 0.0;
 }
 
 
 #endif
-
-
-// Emacs
-// Local Variables:
-// mode: C++
-// End:
diff --git a/lib/colvars/colvarcomp_angles.cpp b/lib/colvars/colvarcomp_angles.cpp
index bc2aee0598..7733242405 100644
--- a/lib/colvars/colvarcomp_angles.cpp
+++ b/lib/colvars/colvarcomp_angles.cpp
@@ -1,3 +1,4 @@
+/// -*- c++ -*-
 
 #include "colvarmodule.h"
 #include "colvar.h"
@@ -6,7 +7,6 @@
 #include <cmath>
 
 
-
 colvar::angle::angle (std::string const &conf)
   : cvc (conf)
 {
@@ -75,6 +75,7 @@ void colvar::angle::calc_value()
 
 void colvar::angle::calc_gradients()
 {
+  size_t i;
   cvm::real const cos_theta = (r21*r23)/(r21l*r23l);
   cvm::real const dxdcos = -1.0 / std::sqrt (1.0 - cos_theta*cos_theta);
 
@@ -84,17 +85,17 @@ void colvar::angle::calc_gradients()
   dxdr3 = (180.0/PI) * dxdcos *
     (1.0/r23l) * ( r21/r21l + (-1.0) * cos_theta * r23/r23l );
 
-  for (size_t i = 0; i < group1.size(); i++) {
+  for (i = 0; i < group1.size(); i++) {
     group1[i].grad = (group1[i].mass/group1.total_mass) *
       (dxdr1);
   }
 
-  for (size_t i = 0; i < group2.size(); i++) {
+  for (i = 0; i < group2.size(); i++) {
     group2[i].grad = (group2[i].mass/group2.total_mass) *
       (dxdr1 + dxdr3) * (-1.0);
   }
 
-  for (size_t i = 0; i < group3.size(); i++) {
+  for (i = 0; i < group3.size(); i++) {
     group3[i].grad = (group3[i].mass/group3.total_mass) *
       (dxdr3);
   }
@@ -307,16 +308,17 @@ void colvar::dihedral::calc_gradients()
               +dsindB.y*r34.x - dsindB.x*r34.y);
   }
 
-  for (size_t i = 0; i < group1.size(); i++)
+  size_t i;
+  for (i = 0; i < group1.size(); i++)
     group1[i].grad = (group1[i].mass/group1.total_mass) * (-f1);
 
-  for (size_t i = 0; i < group2.size(); i++)
+  for (i = 0; i < group2.size(); i++)
     group2[i].grad = (group2[i].mass/group2.total_mass) * (-f2 + f1);
 
-  for (size_t i = 0; i < group3.size(); i++)
+  for (i = 0; i < group3.size(); i++)
 	group3[i].grad = (group3[i].mass/group3.total_mass) * (-f3 + f2);
 
-  for (size_t i = 0; i < group4.size(); i++)
+  for (i = 0; i < group4.size(); i++)
     group4[i].grad = (group4[i].mass/group4.total_mass) * (f3);
 }
 
diff --git a/lib/colvars/colvarcomp_coordnums.cpp b/lib/colvars/colvarcomp_coordnums.cpp
index d08a5e505c..8b6448419f 100644
--- a/lib/colvars/colvarcomp_coordnums.cpp
+++ b/lib/colvars/colvarcomp_coordnums.cpp
@@ -1,3 +1,5 @@
+/// -*- c++ -*-
+
 #include <cmath>
 
 #include "colvarmodule.h"
@@ -276,7 +278,7 @@ colvar::h_bond::h_bond()
 
 colvar::h_bond::~h_bond()
 {
-  for (int i=0; i<atom_groups.size(); i++) {
+  for (unsigned int i=0; i<atom_groups.size(); i++) {
     delete atom_groups[i];
   }
 }
diff --git a/lib/colvars/colvarcomp_distances.cpp b/lib/colvars/colvarcomp_distances.cpp
index 20654966b2..3e1163db4b 100644
--- a/lib/colvars/colvarcomp_distances.cpp
+++ b/lib/colvars/colvarcomp_distances.cpp
@@ -1,3 +1,5 @@
+/// -*- c++ -*-
+
 #include <cmath>
 
 #include "colvarmodule.h"
@@ -40,6 +42,7 @@ colvar::distance::distance()
   b_inverse_gradients = true;
   b_Jacobian_derivative = true;
   b_1site_force = false;
+  b_no_PBC = false;
   x.type (colvarvalue::type_scalar);
 }
 
@@ -143,8 +146,9 @@ colvar::distance_z::distance_z (std::string const &conf)
     b_periodic = true;
 
   if ((wrap_center != 0.0) && (period == 0.0)) {
-    cvm::fatal_error ("Error: wrapAround was defined in a distanceZ component,"
-                      " but its period has not been set.\n");
+    cvm::error ("Error: wrapAround was defined in a distanceZ component,"
+                " but its period has not been set.\n");
+    return;
   }
 
   parse_group (conf, "main", main);
@@ -162,8 +166,10 @@ colvar::distance_z::distance_z (std::string const &conf)
       cvm::log ("Warning: explicit axis definition will be ignored!");
   } else {
     if (get_keyval (conf, "axis", axis, cvm::rvector (0.0, 0.0, 1.0))) {
-      if (axis.norm2() == 0.0)
-        cvm::fatal_error ("Axis vector is zero!");
+      if (axis.norm2() == 0.0) {
+        cvm::error ("Axis vector is zero!");
+        return;
+      }
       if (axis.norm2() != 1.0) {
         axis = axis.unit();
         cvm::log ("The normalized axis is: "+cvm::to_str (axis)+".\n");
@@ -234,6 +240,15 @@ void colvar::distance_z::calc_gradients()
         cvm::position_distance (main.center_of_mass(), ref1.center_of_mass()) + x.real_value * axis ));
     }
   }
+
+  if (b_debug_gradients) {
+    cvm::log ("Debugging gradients for group main:\n");
+    debug_gradients (main);
+    cvm::log ("Debugging gradients for group ref1:\n");
+    debug_gradients (ref1);
+    cvm::log ("Debugging gradients for group ref2:\n");
+    debug_gradients (ref2);
+  }
 }
 
 void colvar::distance_z::calc_force_invgrads()
@@ -422,16 +437,19 @@ colvar::distance_inv::distance_inv (std::string const &conf)
   function_type = "distance_inv";
   get_keyval (conf, "exponent", exponent, 6);
   if (exponent%2) {
-    cvm::fatal_error ("Error: odd exponent provided, can only use even ones.\n");
+    cvm::error ("Error: odd exponent provided, can only use even ones.\n");
+    return;
   }
   if (exponent <= 0) {
-    cvm::fatal_error ("Error: negative or zero exponent provided.\n");
+    cvm::error ("Error: negative or zero exponent provided.\n");
+    return;
   }
 
   for (cvm::atom_iter ai1 = group1.begin(); ai1 != group1.end(); ai1++) {
     for (cvm::atom_iter ai2 = group2.begin(); ai2 != group2.end(); ai2++) {
       if (ai1->id == ai2->id)
-        cvm::fatal_error ("Error: group1 and group1 have some atoms in common: this is not allowed for distanceInv.\n");
+        cvm::error ("Error: group1 and group1 have some atoms in common: this is not allowed for distanceInv.\n");
+      return;
     }
   }
 
@@ -640,8 +658,10 @@ colvar::inertia_z::inertia_z (std::string const &conf)
 {
   function_type = "inertia_z";
   if (get_keyval (conf, "axis", axis, cvm::rvector (0.0, 0.0, 1.0))) {
-    if (axis.norm2() == 0.0)
-      cvm::fatal_error ("Axis vector is zero!");
+    if (axis.norm2() == 0.0) {
+      cvm::error ("Axis vector is zero!");
+      return;
+    }
     if (axis.norm2() != 1.0) {
       axis = axis.unit();
       cvm::log ("The normalized axis is: "+cvm::to_str (axis)+".\n");
@@ -700,8 +720,10 @@ colvar::rmsd::rmsd (std::string const &conf)
   parse_group (conf, "atoms", atoms);
   atom_groups.push_back (&atoms);
 
-  if (atoms.b_dummy)
-    cvm::fatal_error ("Error: \"atoms\" cannot be a dummy atom.");
+  if (atoms.b_dummy) {
+    cvm::error ("Error: \"atoms\" cannot be a dummy atom.");
+    return;
+  }
 
   if (atoms.ref_pos_group != NULL) {
     cvm::log ("The option \"refPositionsGroup\" (alternative group for fitting) was enabled: "
@@ -715,10 +737,11 @@ colvar::rmsd::rmsd (std::string const &conf)
   if (get_keyval (conf, "refPositions", ref_pos, ref_pos)) {
     cvm::log ("Using reference positions from configuration file to calculate the variable.\n");
     if (ref_pos.size() != atoms.size()) {
-      cvm::fatal_error ("Error: the number of reference positions provided ("+
-                        cvm::to_str (ref_pos.size())+
-                        ") does not match the number of atoms of group \"atoms\" ("+
-                        cvm::to_str (atoms.size())+").\n");
+      cvm::error ("Error: the number of reference positions provided ("+
+                  cvm::to_str (ref_pos.size())+
+                  ") does not match the number of atoms of group \"atoms\" ("+
+                  cvm::to_str (atoms.size())+").\n");
+      return;
     }
   }
   {
@@ -726,8 +749,9 @@ colvar::rmsd::rmsd (std::string const &conf)
     if (get_keyval (conf, "refPositionsFile", ref_pos_file, std::string (""))) {
 
       if (ref_pos.size()) {
-        cvm::fatal_error ("Error: cannot specify \"refPositionsFile\" and "
+        cvm::error ("Error: cannot specify \"refPositionsFile\" and "
                           "\"refPositions\" at the same time.\n");
+        return;
       }
 
       std::string ref_pos_col;
@@ -737,8 +761,9 @@ colvar::rmsd::rmsd (std::string const &conf)
         // if provided, use PDB column to select coordinates
         bool found = get_keyval (conf, "refPositionsColValue", ref_pos_col_value, 0.0);
         if (found && !ref_pos_col_value)
-          cvm::fatal_error ("Error: refPositionsColValue, "
+          cvm::error ("Error: refPositionsColValue, "
                             "if provided, must be non-zero.\n");
+          return;
       } else {
         // if not, rely on existing atom indices for the group
         atoms.create_sorted_ids();
@@ -897,25 +922,30 @@ colvar::eigenvector::eigenvector (std::string const &conf)
     if (b_inline) {
       cvm::log ("Using reference positions from input file.\n");
       if (ref_pos.size() != atoms.size()) {
-        cvm::fatal_error ("Error: reference positions do not "
+        cvm::error ("Error: reference positions do not "
                           "match the number of requested atoms.\n");
+        return;
       }
     }
 
     std::string file_name;
     if (get_keyval (conf, "refPositionsFile", file_name)) {
 
-      if (b_inline)
-        cvm::fatal_error ("Error: refPositions and refPositionsFile cannot be specified at the same time.\n");
+      if (b_inline) {
+        cvm::error ("Error: refPositions and refPositionsFile cannot be specified at the same time.\n");
+        return;
+      }
 
       std::string file_col;
       double file_col_value;
       if (get_keyval (conf, "refPositionsCol", file_col, std::string (""))) {
         // use PDB flags if column is provided
         bool found = get_keyval (conf, "refPositionsColValue", file_col_value, 0.0);
-        if (found && !file_col_value)
-          cvm::fatal_error ("Error: refPositionsColValue, "
+        if (found && !file_col_value) {
+          cvm::error ("Error: refPositionsColValue, "
                             "if provided, must be non-zero.\n");
+          return;
+        }
       } else {
         // if not, use atom indices
         atoms.create_sorted_ids();
@@ -965,17 +995,20 @@ colvar::eigenvector::eigenvector (std::string const &conf)
     std::string file_name;
     if (get_keyval (conf, "vectorFile", file_name)) {
 
-      if (b_inline)
-        cvm::fatal_error ("Error: vector and vectorFile cannot be specified at the same time.\n");
+      if (b_inline) {
+        cvm::error ("Error: vector and vectorFile cannot be specified at the same time.\n");
+        return;
+      }
 
       std::string file_col;
       double file_col_value;
       if (get_keyval (conf, "vectorCol", file_col, std::string (""))) {
         // use PDB flags if column is provided
         bool found = get_keyval (conf, "vectorColValue", file_col_value, 0.0);
-        if (found && !file_col_value)
-          cvm::fatal_error ("Error: vectorColValue, "
-                            "if provided, must be non-zero.\n");
+        if (found && !file_col_value) {
+          cvm::error ("Error: vectorColValue, if provided, must be non-zero.\n");
+          return;
+        }
       } else {
         // if not, use atom indices
         atoms.create_sorted_ids();
@@ -987,13 +1020,14 @@ colvar::eigenvector::eigenvector (std::string const &conf)
   }
 
   if (!ref_pos.size() || !eigenvec.size()) {
-    cvm::fatal_error ("Error: both reference coordinates"
+    cvm::error ("Error: both reference coordinates"
                       "and eigenvector must be defined.\n");
+    return;
   }
 
   cvm::atom_pos eig_center (0.0, 0.0, 0.0);
-  for (size_t i = 0; i < atoms.size(); i++) {
-    eig_center += eigenvec[i];
+  for (size_t eil = 0; eil < atoms.size(); eil++) {
+    eig_center += eigenvec[eil];
   }
   eig_center *= 1.0 / atoms.size();
   cvm::log ("Geometric center of the provided vector: "+cvm::to_str (eig_center)+"\n");
@@ -1038,8 +1072,8 @@ colvar::eigenvector::eigenvector (std::string const &conf)
 
   // for inverse gradients
   eigenvec_invnorm2 = 0.0;
-  for (size_t i = 0; i < atoms.size(); i++) {
-    eigenvec_invnorm2 += eigenvec[i].norm2();
+  for (size_t ein = 0; ein < atoms.size(); ein++) {
+    eigenvec_invnorm2 += eigenvec[ein].norm2();
   }
   eigenvec_invnorm2 = 1.0 / eigenvec_invnorm2;
 
diff --git a/lib/colvars/colvarcomp_protein.cpp b/lib/colvars/colvarcomp_protein.cpp
index 1750782b7a..5021f60598 100644
--- a/lib/colvars/colvarcomp_protein.cpp
+++ b/lib/colvars/colvarcomp_protein.cpp
@@ -1,3 +1,5 @@
+/// -*- c++ -*-
+
 #include <cmath>
 
 #include "colvarmodule.h"
@@ -162,10 +164,11 @@ void colvar::alpha_angles::calc_value()
 
 void colvar::alpha_angles::calc_gradients()
 {
-  for (size_t i = 0; i < theta.size(); i++)
+  size_t i;
+  for (i = 0; i < theta.size(); i++)
     (theta[i])->calc_gradients();
 
-  for (size_t i = 0; i < hb.size(); i++)
+  for (i = 0; i < hb.size(); i++)
     (hb[i])->calc_gradients();
 }
 
diff --git a/lib/colvars/colvarcomp_rotations.cpp b/lib/colvars/colvarcomp_rotations.cpp
index b77c563878..0c52b989bf 100644
--- a/lib/colvars/colvarcomp_rotations.cpp
+++ b/lib/colvars/colvarcomp_rotations.cpp
@@ -1,3 +1,5 @@
+/// -*- c++ -*-
+
 #include <cmath>
 
 #include "colvarmodule.h"
@@ -57,11 +59,12 @@ colvar::orientation::orientation (std::string const &conf)
             "assumed that each atom is the closest "
             "periodic image to the center of geometry.\n");
   cvm::rvector cog (0.0, 0.0, 0.0);
-  for (size_t i = 0; i < ref_pos.size(); i++) {
+  size_t i;
+  for (i = 0; i < ref_pos.size(); i++) {
     cog += ref_pos[i];
   }
   cog /= cvm::real (ref_pos.size());
-  for (size_t i = 0; i < ref_pos.size(); i++) {
+  for (i = 0; i < ref_pos.size(); i++) {
     ref_pos[i] -= cog;
   }
 
@@ -167,10 +170,61 @@ void colvar::orientation_angle::calc_gradients()
   for (size_t ia = 0; ia < atoms.size(); ia++) {
     atoms[ia].grad = (dxdq0 * (rot.dQ0_2[ia])[0]);
   }
+  if (b_debug_gradients) {
+    cvm::log ("Debugging orientationAngle component gradients:\n");
+    debug_gradients (atoms);
+  }
 }
 
 
 void colvar::orientation_angle::apply_force (colvarvalue const &force)
+{
+  cvm::real const &fw = force.real_value;
+  if (!atoms.noforce) {
+    atoms.apply_colvar_force (fw);
+  }
+}
+
+
+
+colvar::orientation_proj::orientation_proj (std::string const &conf)
+  : orientation (conf)
+{
+  function_type = "orientation_proj";
+  x.type (colvarvalue::type_scalar);
+}
+
+
+colvar::orientation_proj::orientation_proj()
+  : orientation()
+{
+  function_type = "orientation_proj";
+  x.type (colvarvalue::type_scalar);
+}
+
+
+void colvar::orientation_proj::calc_value()
+{
+  atoms_cog = atoms.center_of_geometry();
+  rot.calc_optimal_rotation (ref_pos, atoms.positions_shifted (-1.0 * atoms_cog));
+  x.real_value = 2.0 * (rot.q).q0 * (rot.q).q0 - 1.0;
+}
+
+
+void colvar::orientation_proj::calc_gradients()
+{
+  cvm::real const dxdq0 = 2.0 * 2.0 * (rot.q).q0;
+  for (size_t ia = 0; ia < atoms.size(); ia++) {
+    atoms[ia].grad = (dxdq0 * (rot.dQ0_2[ia])[0]);
+  }
+  if (b_debug_gradients) {
+    cvm::log ("Debugging orientationProj component gradients:\n");
+    debug_gradients (atoms);
+  }
+}
+
+
+void colvar::orientation_proj::apply_force (colvarvalue const &force)
 {
   cvm::real const &fw = force.real_value;
 
@@ -180,6 +234,7 @@ void colvar::orientation_angle::apply_force (colvarvalue const &force)
 }
 
 
+
 colvar::tilt::tilt (std::string const &conf)
   : orientation (conf)
 {
diff --git a/lib/colvars/colvargrid.cpp b/lib/colvars/colvargrid.cpp
index a300b91340..1035cc5ac5 100644
--- a/lib/colvars/colvargrid.cpp
+++ b/lib/colvars/colvargrid.cpp
@@ -1,4 +1,4 @@
-// -*- c++ -*-
+/// -*- c++ -*-
 
 #include "colvarmodule.h"
 #include "colvarvalue.h"
diff --git a/lib/colvars/colvargrid.h b/lib/colvars/colvargrid.h
index 1095e0b845..c3a61dcaa0 100644
--- a/lib/colvars/colvargrid.h
+++ b/lib/colvars/colvargrid.h
@@ -1,4 +1,4 @@
-// -*- c++ -*-
+/// -*- c++ -*-
 
 #ifndef COLVARGRID_H
 #define COLVARGRID_H
@@ -55,8 +55,10 @@ protected:
     for (size_t i = 0; i < nd; i++) {
       addr += ix[i]*nxc[i];
       if (cvm::debug()) {
-        if (ix[i] >= nx[i])
-          cvm::fatal_error ("Error: exceeding bounds in colvar_grid.\n");
+        if (ix[i] >= nx[i]) {
+          cvm::error ("Error: exceeding bounds in colvar_grid.\n");
+          return 0;
+        }
       }
     }
     return addr;
@@ -135,9 +137,11 @@ public:
 
     nt = mult;
     for (int i = nd-1; i >= 0; i--) {
-      if (nx_i[i] <= 0)
-        cvm::fatal_error ("Error: providing an invalid number of points, "+
+      if (nx_i[i] <= 0) {
+        cvm::error ("Error: providing an invalid number of points, "+
                           cvm::to_str (nx_i[i])+".\n");
+        return;
+      }
       nxc[i] = nt;
       nt *= nx[i];
     }
@@ -220,20 +224,23 @@ public:
     for (size_t i =  0; i < cv.size(); i++) {
 
       if (cv[i]->type() != colvarvalue::type_scalar) {
-        cvm::fatal_error ("Colvar grids can only be automatically "
-                          "constructed for scalar variables.  "
-                          "ABF and histogram can not be used; metadynamics "
-                          "can be used with useGrids disabled.\n");
+        cvm::error ("Colvar grids can only be automatically "
+                    "constructed for scalar variables.  "
+                    "ABF and histogram can not be used; metadynamics "
+                    "can be used with useGrids disabled.\n");
+        return;
       }
 
       if (cv[i]->width <= 0.0) {
-        cvm::fatal_error ("Tried to initialize a grid on a "
+        cvm::error ("Tried to initialize a grid on a "
                           "variable with negative or zero width.\n");
+        return;
       }
 
       if (!cv[i]->tasks[colvar::task_lower_boundary] || !cv[i]->tasks[colvar::task_upper_boundary]) {
-        cvm::fatal_error ("Tried to initialize a grid on a "
-                          "variable with undefined boundaries.\n");
+        cvm::error ("Tried to initialize a grid on a "
+                    "variable with undefined boundaries.\n");
+        return;
       }
 
       widths.push_back (cv[i]->width);
@@ -303,8 +310,9 @@ public:
         ix[i] = (ix[i] + nx[i]) % nx[i]; //to ensure non-negative result
       } else {
         if (ix[i] < 0 || ix[i] >= nx[i])
-          cvm::fatal_error ("Trying to wrap illegal index vector (non-PBC): "
-                            + cvm::to_str (ix));
+          cvm::error ("Trying to wrap illegal index vector (non-PBC): "
+                     + cvm::to_str (ix));
+          return;
       }
     }
   }
@@ -437,9 +445,11 @@ public:
   /// of whether it fits or not.
   void map_grid (colvar_grid<T> const &other_grid)
   {
-    if (other_grid.multiplicity() != this->multiplicity())
-      cvm::fatal_error ("Error: trying to merge two grids with values of "
+    if (other_grid.multiplicity() != this->multiplicity()) {
+      cvm::error ("Error: trying to merge two grids with values of "
                         "different multiplicity.\n");
+      return;
+    }
 
     std::vector<colvarvalue> const &gb  = this->lower_boundaries;
     std::vector<cvm::real> const &gw    = this->widths;
@@ -479,9 +489,11 @@ public:
   void add_grid (colvar_grid<T> const &other_grid,
                  cvm::real scale_factor = 1.0)
   {
-    if (other_grid.multiplicity() != this->multiplicity())
-      cvm::fatal_error ("Error: trying to sum togetehr two grids with values of "
+    if (other_grid.multiplicity() != this->multiplicity()) {
+      cvm::error ("Error: trying to sum togetehr two grids with values of "
                         "different multiplicity.\n");
+      return;
+    }
     if (scale_factor != 1.0)
       for (size_t i = 0; i < data.size(); i++) {
         data[i] += scale_factor * other_grid.data[i];
@@ -570,25 +582,26 @@ public:
   /// \brief Write the grid parameters (number of colvars, boundaries, width and number of points)
   std::ostream & write_params (std::ostream &os)
   {
+    size_t i;
     os << "grid_parameters {\n  n_colvars " << nd << "\n";
 
     os << "  lower_boundaries ";
-    for (size_t i = 0; i < nd; i++)
+    for (i = 0; i < nd; i++)
       os << " " << lower_boundaries[i];
     os << "\n";
 
     os << "  upper_boundaries ";
-    for (size_t i = 0; i < nd; i++)
+    for (i = 0; i < nd; i++)
       os << " " << upper_boundaries[i];
     os << "\n";
 
     os << "  widths ";
-    for (size_t i = 0; i < nd; i++)
+    for (i = 0; i < nd; i++)
       os << " " << widths[i];
     os << "\n";
 
     os << "  sizes ";
-    for (size_t i = 0; i < nd; i++)
+    for (i = 0; i < nd; i++)
       os << " " << nx[i];
     os << "\n";
 
@@ -605,12 +618,14 @@ public:
     {
       size_t nd_in = 0;
       colvarparse::get_keyval (conf, "n_colvars", nd_in, nd, colvarparse::parse_silent);
-      if (nd_in != nd)
-        cvm::fatal_error ("Error: trying to read data for a grid "
-                          "that contains a different number of colvars ("+
-                          cvm::to_str (nd_in)+") than the grid defined "
-                          "in the configuration file ("+cvm::to_str (nd)+
-                          ").\n");
+      if (nd_in != nd) {
+        cvm::error ("Error: trying to read data for a grid "
+                    "that contains a different number of colvars ("+
+                    cvm::to_str (nd_in)+") than the grid defined "
+                    "in the configuration file ("+cvm::to_str (nd)+
+                    ").\n");
+        return false;
+      }
     }
 
     colvarparse::get_keyval (conf, "lower_boundaries",
@@ -653,8 +668,9 @@ public:
                                      upper_boundaries[i])) > 1.0E-10) ||
            (std::sqrt (cv[i]->dist2 (cv[i]->width,
                                      widths[i])) > 1.0E-10) ) {
-        cvm::fatal_error ("Error: restart information for a grid is "
-                          "inconsistent with that of its colvars.\n");
+        cvm::error ("Error: restart information for a grid is "
+                    "inconsistent with that of its colvars.\n");
+        return;
       }
     }
   }
@@ -675,9 +691,10 @@ public:
            (std::fabs (other_grid.widths[i] -
                        widths[i]) > 1.0E-10) ||
            (data.size() != other_grid.data.size()) ) {
-      cvm::fatal_error ("Error: inconsistency between "
-                        "two grids that are supposed to be equal, "
-                        "aside from the data stored.\n");
+      cvm::error ("Error: inconsistency between "
+                  "two grids that are supposed to be equal, "
+                  "aside from the data stored.\n");
+      return;
     }
   }
 }
@@ -710,169 +727,167 @@ public:
     return os;
   }
 
-/// \brief Read data written by colvar_grid::write_raw()
-std::istream & read_raw (std::istream &is)
-{
-  size_t const start_pos = is.tellg();
-
-  for (std::vector<int> ix = new_index(); index_ok (ix); incr (ix)) {
-    for (size_t imult = 0; imult < mult; imult++) {
-      T new_value;
-      if (is >> new_value) {
-        value_input (ix, new_value, imult);
-      } else {
-        is.clear();
-        is.seekg (start_pos, std::ios::beg);
-        is.setstate (std::ios::failbit);
-        return is;
-      }
-    }
-  }
-
-  has_data = true;
-  return is;
-}
-
-/// \brief To be called after colvar_grid::read_raw() returns an error
-void read_raw_error()
-{
-  cvm::fatal_error ("Error: failed to read all of the grid points from file.  Possible explanations: grid parameters in the configuration (lowerBoundary, upperBoundary, width) are different from those in the file, or the file is corrupt/incomplete.\n");
-}
-
-/// \brief Write the grid in a format which is both human readable
-/// and suitable for visualization e.g. with gnuplot
-void write_multicol (std::ostream &os)
-{
-  std::streamsize const w = os.width();
-  std::streamsize const p = os.precision();
-
-  // Data in the header: nColvars, then for each
-  // xiMin, dXi, nPoints, periodic
-
-  os << std::setw (2) << "# " << nd << "\n";
-  for (size_t i = 0; i < nd; i++) {
-    os << "# "
-       << std::setw (10) << lower_boundaries[i]
-       << std::setw (10) << widths[i]
-       << std::setw (10) << nx[i] << "  "
-       << periodic[i] << "\n";
-  }
-
-  for (std::vector<int> ix = new_index(); index_ok (ix); incr (ix) ) {
-
-    if (ix.back() == 0) {
-      // if the last index is 0, add a new line to mark the new record
-      os << "\n";
-    }
-
-    for (size_t i = 0; i < nd; i++) {
-      os << " "
-         << std::setw (w) << std::setprecision (p)
-         << bin_to_value_scalar (ix[i], i);
-    }
-    os << " ";
-    for (size_t imult = 0; imult < mult; imult++) {
-      os << " "
-         << std::setw (w) << std::setprecision (p)
-         << value_output (ix, imult);
-    }
-    os << "\n";
-  }
-}
-
-/// \brief Read a grid written by colvar_grid::write_multicol()
-/// Adding data if add is true, replacing if false
-std::istream & read_multicol (std::istream &is, bool add = false)
-{
-  // Data in the header: nColvars, then for each
-  // xiMin, dXi, nPoints, periodic
-
-  std::string   hash;
-  cvm::real     lower, width, x;
-  size_t        n, periodic;
-  bool          remap;
-  std::vector<T>        new_value;
-  std::vector<int>      nx_read;
-  std::vector<int>      bin;
-
-  if ( cv.size() != nd ) {
-    cvm::fatal_error ("Cannot read grid file: missing reference to colvars.");
-  }
-
-  if ( !(is >> hash) || (hash != "#") ) {
-    cvm::fatal_error ("Error reading grid at position "+
-                      cvm::to_str (is.tellg())+" in stream (read \"" + hash + "\")\n");
-  }
-
-  is >> n;
-  if ( n != nd ) {
-    cvm::fatal_error ("Error reading grid: wrong number of collective variables.\n");
-  }
-
-  nx_read.resize (n);
-  bin.resize (n);
-  new_value.resize (mult);
-
-  if (this->has_parent_data && add) {
-    new_data.resize (data.size());
-  }
-
-  remap = false;
-  for (size_t i = 0; i < nd; i++ ) {
-    if ( !(is >> hash) || (hash != "#") ) {
-      cvm::fatal_error ("Error reading grid at position "+
-                        cvm::to_str (is.tellg())+" in stream (read \"" + hash + "\")\n");
-    }
-
-    is >> lower >> width >> nx_read[i] >> periodic;
-
-
-    if ( (std::fabs (lower - lower_boundaries[i].real_value) > 1.0e-10) ||
-         (std::fabs (width - widths[i] ) > 1.0e-10) ||
-         (nx_read[i] != nx[i]) ) {
-      cvm::log ("Warning: reading from different grid definition (colvar "
-                + cvm::to_str (i+1) + "); remapping data on new grid.\n");
-      remap = true;
-    }
-  }
-
-  if ( remap ) {
-    // re-grid data
-    while (is.good()) {
-      bool end_of_file = false;
-
-      for (size_t i = 0; i < nd; i++ ) {
-        if ( !(is >> x) ) end_of_file = true;
-        bin[i] = value_to_bin_scalar (x, i);
-      }
-      if (end_of_file) break;
+  /// \brief Read data written by colvar_grid::write_raw()
+  std::istream & read_raw (std::istream &is)
+  {
+    size_t const start_pos = is.tellg();
 
+    for (std::vector<int> ix = new_index(); index_ok (ix); incr (ix)) {
       for (size_t imult = 0; imult < mult; imult++) {
-        is >> new_value[imult];
-      }
-
-      if ( index_ok(bin) ) {
-        for (size_t imult = 0; imult < mult; imult++) {
-          value_input (bin, new_value[imult], imult, add);
+        T new_value;
+        if (is >> new_value) {
+          value_input (ix, new_value, imult);
+        } else {
+          is.clear();
+          is.seekg (start_pos, std::ios::beg);
+          is.setstate (std::ios::failbit);
+          cvm::error ("Error: failed to read all of the grid points from file.  Possible explanations: grid parameters in the configuration (lowerBoundary, upperBoundary, width) are different from those in the file, or the file is corrupt/incomplete.\n");
+          return is;
         }
       }
     }
-  } else {
-    // do not re-grid the data but assume the same grid is used
+
+    has_data = true;
+    return is;
+  }
+
+  /// \brief Write the grid in a format which is both human readable
+  /// and suitable for visualization e.g. with gnuplot
+  void write_multicol (std::ostream &os)
+  {
+    std::streamsize const w = os.width();
+    std::streamsize const p = os.precision();
+
+    // Data in the header: nColvars, then for each
+    // xiMin, dXi, nPoints, periodic
+
+    os << std::setw (2) << "# " << nd << "\n";
+    for (size_t i = 0; i < nd; i++) {
+      os << "# "
+        << std::setw (10) << lower_boundaries[i]
+        << std::setw (10) << widths[i]
+        << std::setw (10) << nx[i] << "  "
+        << periodic[i] << "\n";
+    }
+
     for (std::vector<int> ix = new_index(); index_ok (ix); incr (ix) ) {
-      for (size_t i = 0; i < nd; i++ ) {
-        is >> x;
+
+      if (ix.back() == 0) {
+        // if the last index is 0, add a new line to mark the new record
+        os << "\n";
       }
+
+      for (size_t i = 0; i < nd; i++) {
+        os << " "
+          << std::setw (w) << std::setprecision (p)
+          << bin_to_value_scalar (ix[i], i);
+      }
+      os << " ";
       for (size_t imult = 0; imult < mult; imult++) {
-        is >> new_value[imult];
-        value_input (ix, new_value[imult], imult, add);
+        os << " "
+          << std::setw (w) << std::setprecision (p)
+          << value_output (ix, imult);
       }
+      os << "\n";
     }
   }
-  has_data = true;
-  return is;
-}
 
+  /// \brief Read a grid written by colvar_grid::write_multicol()
+  /// Adding data if add is true, replacing if false
+  std::istream & read_multicol (std::istream &is, bool add = false)
+  {
+    // Data in the header: nColvars, then for each
+    // xiMin, dXi, nPoints, periodic
+
+    std::string   hash;
+    cvm::real     lower, width, x;
+    size_t        n, periodic;
+    bool          remap;
+    std::vector<T>        new_value;
+    std::vector<int>      nx_read;
+    std::vector<int>      bin;
+
+    if ( cv.size() != nd ) {
+      cvm::error ("Cannot read grid file: missing reference to colvars.");
+      return is;
+    }
+
+    if ( !(is >> hash) || (hash != "#") ) {
+      cvm::error ("Error reading grid at position "+
+                  cvm::to_str (is.tellg())+" in stream (read \"" + hash + "\")\n");
+      return is;
+    }
+
+    is >> n;
+    if ( n != nd ) {
+      cvm::error ("Error reading grid: wrong number of collective variables.\n");
+      return is;
+    }
+
+    nx_read.resize (n);
+    bin.resize (n);
+    new_value.resize (mult);
+
+    if (this->has_parent_data && add) {
+      new_data.resize (data.size());
+    }
+
+    remap = false;
+    for (size_t i = 0; i < nd; i++ ) {
+      if ( !(is >> hash) || (hash != "#") ) {
+        cvm::error ("Error reading grid at position "+
+                    cvm::to_str (is.tellg())+" in stream (read \"" + hash + "\")\n");
+        return is;
+      }
+
+      is >> lower >> width >> nx_read[i] >> periodic;
+
+
+      if ( (std::fabs (lower - lower_boundaries[i].real_value) > 1.0e-10) ||
+          (std::fabs (width - widths[i] ) > 1.0e-10) ||
+          (nx_read[i] != nx[i]) ) {
+        cvm::log ("Warning: reading from different grid definition (colvar "
+                  + cvm::to_str (i+1) + "); remapping data on new grid.\n");
+        remap = true;
+      }
+    }
+
+    if ( remap ) {
+      // re-grid data
+      while (is.good()) {
+        bool end_of_file = false;
+
+        for (size_t i = 0; i < nd; i++ ) {
+          if ( !(is >> x) ) end_of_file = true;
+          bin[i] = value_to_bin_scalar (x, i);
+        }
+        if (end_of_file) break;
+
+        for (size_t imult = 0; imult < mult; imult++) {
+          is >> new_value[imult];
+        }
+
+        if ( index_ok(bin) ) {
+          for (size_t imult = 0; imult < mult; imult++) {
+            value_input (bin, new_value[imult], imult, add);
+          }
+        }
+      }
+    } else {
+      // do not re-grid the data but assume the same grid is used
+      for (std::vector<int> ix = new_index(); index_ok (ix); incr (ix) ) {
+        for (size_t i = 0; i < nd; i++ ) {
+          is >> x;
+        }
+        for (size_t imult = 0; imult < mult; imult++) {
+          is >> new_value[imult];
+          value_input (ix, new_value[imult], imult, add);
+        }
+      }
+    }
+    has_data = true;
+    return is;
+  }
 };
 
 
@@ -981,8 +996,11 @@ public:
   {
     cvm::real A0, A1;
     std::vector<int> ix;
-    if (nd != 2) cvm::fatal_error ("Finite differences available in dimension 2 only.");
-    for (int n = 0; n < nd; n++) {
+    if (nd != 2) {
+      cvm::error ("Finite differences available in dimension 2 only.");
+      return grad;
+    }
+    for (unsigned int n = 0; n < nd; n++) {
       ix = ix0;
       A0 = data[address (ix)];
       ix[n]++; wrap (ix);
@@ -1001,9 +1019,11 @@ public:
   virtual cvm::real value_output (std::vector<int> const &ix,
                                   size_t const &imult = 0)
   {
-    if (imult > 0)
-      cvm::fatal_error ("Error: trying to access a component "
-                        "larger than 1 in a scalar data grid.\n");
+    if (imult > 0) {
+      cvm::error ("Error: trying to access a component "
+                  "larger than 1 in a scalar data grid.\n");
+      return 0.;
+    }
     if (samples)
       return (samples->value (ix) > 0) ?
         (data[address (ix)] / cvm::real (samples->value (ix))) :
@@ -1020,9 +1040,11 @@ public:
                             size_t const &imult = 0,
                             bool add = false)
   {
-    if (imult > 0)
-      cvm::fatal_error ("Error: trying to access a component "
-                        "larger than 1 in a scalar data grid.\n");
+    if (imult > 0) {
+      cvm::error ("Error: trying to access a component "
+                  "larger than 1 in a scalar data grid.\n");
+      return;
+    }
     if (add) {
       if (samples)
         data[address (ix)] += new_value * samples->new_count (ix);
diff --git a/lib/colvars/colvarmodule.cpp b/lib/colvars/colvarmodule.cpp
index 3420618605..772adc7997 100644
--- a/lib/colvars/colvarmodule.cpp
+++ b/lib/colvars/colvarmodule.cpp
@@ -1,3 +1,5 @@
+/// -*- c++ -*-
+
 #include <sstream>
 #include "colvarmodule.h"
 #include "colvarparse.h"
@@ -7,183 +9,148 @@
 #include "colvarbias_alb.h"
 #include "colvarbias_meta.h"
 #include "colvarbias_abf.h"
+#include "colvarbias_restraint.h"
 
 
-colvarmodule::colvarmodule (char const  *config_filename,
-                            colvarproxy *proxy_in)
+colvarmodule::colvarmodule (colvarproxy *proxy_in)
 {
   // pointer to the proxy object
   if (proxy == NULL) {
     proxy = proxy_in;
     parse = new colvarparse();
   } else {
-    cvm::fatal_error ("Error: trying to allocate the collective "
+    // TODO relax this error to handle multiple molecules in VMD
+    // once the module is not static anymore
+    cvm::error ("Error: trying to allocate the collective "
                       "variable module twice.\n");
+    return;
   }
-
   cvm::log (cvm::line_marker);
   cvm::log ("Initializing the collective variables module, version "+
-            cvm::to_str(COLVARS_VERSION)+".\n");
+            cvm::to_str (COLVARS_VERSION)+".\n");
+
+  // set initial default values
 
   // "it_restart" will be set by the input state file, if any;
   // "it" should be updated by the proxy
-  it = it_restart = 0;
-  it_restart_from_state_file = true;
+  colvarmodule::it = colvarmodule::it_restart = 0;
+  colvarmodule::it_restart_from_state_file = true;
+
+  colvarmodule::b_analysis = false;
+  colvarmodule::debug_gradients_step_size = 1.0e-07;
+  colvarmodule::rotation::crossing_threshold = 1.0e-02;
+
+  colvarmodule::cv_traj_freq = 100;
+  colvarmodule::restart_out_freq = proxy->restart_frequency();
+
+  // by default overwrite the existing trajectory file
+  colvarmodule::cv_traj_append = false;
+}
+
+
+int colvarmodule::config_file (char const  *config_filename)
+{
+  cvm::log (cvm::line_marker);
+  cvm::log ("Reading new configuration from file \""+
+            std::string (config_filename)+"\":\n");
 
   // open the configfile
   config_s.open (config_filename);
-  if (!config_s)
-    cvm::fatal_error ("Error: in opening configuration file \""+
-                      std::string (config_filename)+"\".\n");
+  if (!config_s) {
+    cvm::error ("Error: in opening configuration file \""+
+                      std::string (config_filename)+"\".\n",
+                FILE_ERROR);
+    return COLVARS_ERROR;
+  }
 
   // read the config file into a string
   std::string conf = "";
-  {
-    std::string line;
-    while (colvarparse::getline_nocomments (config_s, line))
-      conf.append (line+"\n");
-    // don't need the stream any more
-    config_s.close();
+  std::string line;
+  while (colvarparse::getline_nocomments (config_s, line)) {
+    conf.append (line+"\n");
+  }
+  config_s.close();
+
+  return config (conf);
+}
+
+
+int colvarmodule::config_string (std::string const &config_str)
+{
+  cvm::log (cvm::line_marker);
+  cvm::log ("Reading new configuration:\n");
+  std::istringstream config_s (config_str);
+
+  // strip the comments away
+  std::string conf = "";
+  std::string line;
+  while (colvarparse::getline_nocomments (config_s, line)) {
+    conf.append (line+"\n");
+  }
+  return config (conf);
+}
+
+int colvarmodule::config (std::string &conf)
+{
+  int error_code = 0;
+
+  // parse global options
+  error_code |= parse_global_params (conf);
+
+  // parse the options for collective variables
+  error_code |= parse_colvars (conf);
+
+  // parse the options for biases
+  error_code |= parse_biases (conf);
+
+  // done parsing known keywords, check that all keywords found were valid ones
+  error_code |= parse->check_keywords (conf, "colvarmodule");
+
+  if (error_code != COLVARS_OK) {
+    set_error_bits(INPUT_ERROR);
+    return COLVARS_ERROR;
   }
 
+  cvm::log (cvm::line_marker);
+  cvm::log ("Collective variables module (re)initialized.\n");
+  cvm::log (cvm::line_marker);
+
+  // configuration might have changed, better redo the labels
+  write_traj_label (cv_traj_os);
+
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
+}
+
+
+int colvarmodule::parse_global_params (std::string const &conf)
+{
   std::string index_file_name;
   if (parse->get_keyval (conf, "indexFile", index_file_name)) {
     read_index_file (index_file_name.c_str());
   }
 
-  parse->get_keyval (conf, "analysis", b_analysis, false);
+  parse->get_keyval (conf, "analysis", b_analysis, b_analysis);
 
-  parse->get_keyval (conf, "debugGradientsStepSize", debug_gradients_step_size, 1.0e-07,
+  parse->get_keyval (conf, "debugGradientsStepSize", debug_gradients_step_size,
+                     debug_gradients_step_size,
                      colvarparse::parse_silent);
 
   parse->get_keyval (conf, "eigenvalueCrossingThreshold",
-                     colvarmodule::rotation::crossing_threshold, 1.0e-02,
+                     colvarmodule::rotation::crossing_threshold,
+                     colvarmodule::rotation::crossing_threshold,
                      colvarparse::parse_silent);
 
-  parse->get_keyval (conf, "colvarsTrajFrequency", cv_traj_freq, 100);
-  parse->get_keyval (conf, "colvarsRestartFrequency", restart_out_freq,
-                     proxy->restart_frequency());
+  parse->get_keyval (conf, "colvarsTrajFrequency", cv_traj_freq, cv_traj_freq);
+  parse->get_keyval (conf, "colvarsRestartFrequency",
+                     restart_out_freq, restart_out_freq);
 
-  // by default overwrite the existing trajectory file
-  parse->get_keyval (conf, "colvarsTrajAppend", cv_traj_append, false);
+  parse->get_keyval (conf, "colvarsTrajAppend", cv_traj_append, cv_traj_append);
 
-  // input restart file
-  restart_in_name = proxy->input_prefix().size() ?
-    std::string (proxy->input_prefix()+".colvars.state") :
-    std::string ("") ;
-
-  // output restart file
-  restart_out_name = proxy->restart_output_prefix().size() ?
-    std::string (proxy->restart_output_prefix()+".colvars.state") :
-    std::string ("");
-
-  if (restart_out_name.size())
-    cvm::log ("The restart output state file will be \""+restart_out_name+"\".\n");
-
-  output_prefix = proxy->output_prefix();
-
-  cvm::log ("The final output state file will be \""+
-            (output_prefix.size() ?
-             std::string (output_prefix+".colvars.state") :
-             std::string ("colvars.state"))+"\".\n");
-
-  cv_traj_name =
-    (output_prefix.size() ?
-     std::string (output_prefix+".colvars.traj") :
-     std::string ("colvars.traj"));
-
-  if (cv_traj_freq) {
-    // open trajectory file
-    if (cv_traj_append) {
-      cvm::log ("Appending to colvar trajectory file \""+cv_traj_name+
-                "\".\n");
-      cv_traj_os.open (cv_traj_name.c_str(), std::ios::app);
-    } else {
-      cvm::log ("Writing to colvar trajectory file \""+cv_traj_name+
-                "\".\n");
-      proxy->backup_file (cv_traj_name.c_str());
-      cv_traj_os.open (cv_traj_name.c_str(), std::ios::out);
-    }
-    cv_traj_os.setf (std::ios::scientific, std::ios::floatfield);
-  }
-
-  // parse the options for collective variables
-  init_colvars (conf);
-
-  // parse the options for biases
-  init_biases (conf);
-
-  // done with the parsing, check that all keywords are valid
-  parse->check_keywords (conf, "colvarmodule");
-  cvm::log (cvm::line_marker);
-
-  // read the restart configuration, if available
-  if (restart_in_name.size()) {
-    // read the restart file
-    std::ifstream input_is (restart_in_name.c_str());
-    if (!input_is.good())
-      fatal_error ("Error: in opening restart file \""+
-                   std::string (restart_in_name)+"\".\n");
-    else {
-      cvm::log ("Restarting from file \""+restart_in_name+"\".\n");
-      read_restart (input_is);
-      cvm::log (cvm::line_marker);
-    }
-  }
-
-  // check if it is possible to save output configuration
-  if ((!output_prefix.size()) && (!restart_out_name.size())) {
-    cvm::fatal_error ("Error: neither the final output state file or "
-                      "the output restart file could be defined, exiting.\n");
-  }
-
-  cvm::log ("Collective variables module initialized.\n");
-  cvm::log (cvm::line_marker);
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 }
 
 
-std::istream & colvarmodule::read_restart (std::istream &is)
-{
-  {
-    // read global restart information
-    std::string restart_conf;
-    if (is >> colvarparse::read_block ("configuration", restart_conf)) {
-      if (it_restart_from_state_file) {
-        parse->get_keyval (restart_conf, "step",
-                           it_restart, (size_t) 0,
-                           colvarparse::parse_silent);
-        it = it_restart;
-      }
-    }
-    is.clear();
-  }
-
-  // colvars restart
-  cvm::increase_depth();
-  for (std::vector<colvar *>::iterator cvi = colvars.begin();
-       cvi != colvars.end();
-       cvi++) {
-    if ( !((*cvi)->read_restart (is)) )
-      cvm::fatal_error ("Error: in reading restart configuration for collective variable \""+
-                        (*cvi)->name+"\".\n");
-  }
-
-  // biases restart
-  for (std::vector<colvarbias *>::iterator bi = biases.begin();
-       bi != biases.end();
-       bi++) {
-    if (!((*bi)->read_restart (is)))
-      fatal_error ("Error: in reading restart configuration for bias \""+
-                   (*bi)->name+"\".\n");
-  }
-  cvm::decrease_depth();
-
-  return is;
-}
-
-
-
-void colvarmodule::init_colvars (std::string const &conf)
+int colvarmodule::parse_colvars (std::string const &conf)
 {
   if (cvm::debug())
     cvm::log ("Initializing the collective variables.\n");
@@ -196,27 +163,37 @@ void colvarmodule::init_colvars (std::string const &conf)
       cvm::log (cvm::line_marker);
       cvm::increase_depth();
       colvars.push_back (new colvar (colvar_conf));
-      (colvars.back())->check_keywords (colvar_conf, "colvar");
+      if (cvm::get_error()) {
+        delete colvars.back();
+        colvars.pop_back();
+        return COLVARS_ERROR;
+      }
+      if ((colvars.back())->check_keywords (colvar_conf, "colvar") != COLVARS_OK) {
+        return COLVARS_ERROR;
+      }
       cvm::decrease_depth();
     } else {
-      cvm::log ("Warning: \"colvar\" keyword found without any configuration.\n");
+      cvm::error("Error: \"colvar\" keyword found without any configuration.\n", INPUT_ERROR);
+      return COLVARS_ERROR;
     }
     colvar_conf = "";
   }
 
-
-  if (!colvars.size())
-    cvm::fatal_error ("Error: no collective variables defined.\n");
+  if (!colvars.size()) {
+    cvm::log ("Warning: no collective variables defined.\n");
+  }
 
   if (colvars.size())
     cvm::log (cvm::line_marker);
   cvm::log ("Collective variables initialized, "+
             cvm::to_str (colvars.size())+
             " in total.\n");
+
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 }
 
 
-void colvarmodule::init_biases (std::string const &conf)
+int colvarmodule::parse_biases (std::string const &conf)
 {
   if (cvm::debug())
     cvm::log ("Initializing the collective variables biases.\n");
@@ -230,11 +207,19 @@ void colvarmodule::init_biases (std::string const &conf)
         cvm::log (cvm::line_marker);
         cvm::increase_depth();
         biases.push_back (new colvarbias_abf (abf_conf, "abf"));
-        (biases.back())->check_keywords (abf_conf, "abf");
+        if (cvm::get_error()) {
+          delete biases.back();
+          biases.pop_back();
+          return COLVARS_ERROR;
+        }
+        if ((biases.back())->check_keywords (abf_conf, "abf") != COLVARS_OK) {
+          return COLVARS_ERROR;
+        }
         cvm::decrease_depth();
         n_abf_biases++;
       } else {
-        cvm::log ("Warning: \"abf\" keyword found without configuration.\n");
+        cvm::error("Error: \"abf\" keyword found without configuration.\n", INPUT_ERROR);
+        return COLVARS_ERROR;
       }
       abf_conf = "";
     }
@@ -249,11 +234,19 @@ void colvarmodule::init_biases (std::string const &conf)
         cvm::log (cvm::line_marker);
         cvm::increase_depth();
         biases.push_back (new colvarbias_restraint_harmonic (harm_conf, "harmonic"));
-        (biases.back())->check_keywords (harm_conf, "harmonic");
+        if (cvm::get_error()) {
+          delete biases.back();
+          biases.pop_back();
+          return COLVARS_ERROR;
+        }
+        if ((biases.back())->check_keywords (harm_conf, "harmonic") != COLVARS_OK) {
+          return COLVARS_ERROR;
+        }
         cvm::decrease_depth();
         n_rest_biases++;
       } else {
-        cvm::log ("Warning: \"harmonic\" keyword found without configuration.\n");
+        cvm::error("Error: \"harmonic\" keyword found without configuration.\n", INPUT_ERROR);
+        return COLVARS_ERROR;
       }
       harm_conf = "";
     }
@@ -268,11 +261,19 @@ void colvarmodule::init_biases (std::string const &conf)
         cvm::log (cvm::line_marker);
         cvm::increase_depth();
         biases.push_back (new colvarbias_restraint_linear (lin_conf, "linear"));
-        (biases.back())->check_keywords (lin_conf, "linear");
+        if (cvm::get_error()) {
+          delete biases.back();
+          biases.pop_back();
+          return COLVARS_ERROR;
+        }
+        if ((biases.back())->check_keywords (lin_conf, "linear") != COLVARS_OK) {
+          return COLVARS_ERROR;
+        }
         cvm::decrease_depth();
         n_rest_biases++;
       } else {
-        cvm::log ("Warning: \"linear\" keyword found without configuration.\n");
+        cvm::error("Error: \"linear\" keyword found without configuration.\n", INPUT_ERROR);
+        return COLVARS_ERROR;
       }
       lin_conf = "";
     }
@@ -287,11 +288,19 @@ void colvarmodule::init_biases (std::string const &conf)
         cvm::log (cvm::line_marker);
         cvm::increase_depth();
         biases.push_back (new colvarbias_alb (alb_conf, "ALB"));
-        (biases.back())->check_keywords (alb_conf, "ALB");
+        if (cvm::get_error()) {
+          delete biases.back();
+          biases.pop_back();
+          return COLVARS_ERROR;
+        }
+        if ((biases.back())->check_keywords (alb_conf, "ALB") != COLVARS_OK) {
+          return COLVARS_ERROR;
+        }
         cvm::decrease_depth();
         n_rest_biases++;
       } else {
-        cvm::log ("Warning: \"ALB\" keyword found without configuration.\n");
+        cvm::error("Error: \"ALB\" keyword found without configuration.\n", INPUT_ERROR);
+        return COLVARS_ERROR;
       }
       alb_conf = "";
     }
@@ -307,11 +316,19 @@ void colvarmodule::init_biases (std::string const &conf)
         cvm::log (cvm::line_marker);
         cvm::increase_depth();
         biases.push_back (new colvarbias_histogram (histo_conf, "histogram"));
-        (biases.back())->check_keywords (histo_conf, "histogram");
+        if (cvm::get_error()) {
+          delete biases.back();
+          biases.pop_back();
+          return COLVARS_ERROR;
+        }
+        if ((biases.back())->check_keywords (histo_conf, "histogram") != COLVARS_OK) {
+          return COLVARS_ERROR;
+        }
         cvm::decrease_depth();
         n_histo_biases++;
       } else {
-        cvm::log ("Warning: \"histogram\" keyword found without configuration.\n");
+        cvm::error("Error: \"histogram\" keyword found without configuration.\n", INPUT_ERROR);
+        return COLVARS_ERROR;
       }
       histo_conf = "";
     }
@@ -326,11 +343,19 @@ void colvarmodule::init_biases (std::string const &conf)
         cvm::log (cvm::line_marker);
         cvm::increase_depth();
         biases.push_back (new colvarbias_meta (meta_conf, "metadynamics"));
-        (biases.back())->check_keywords (meta_conf, "metadynamics");
+        if (cvm::get_error()) {
+          delete biases.back();
+          biases.pop_back();
+          return COLVARS_ERROR;
+        }
+        if ((biases.back())->check_keywords (meta_conf, "metadynamics") != COLVARS_OK) {
+          return COLVARS_ERROR;
+        }
         cvm::decrease_depth();
         n_meta_biases++;
       } else {
-        cvm::log ("Warning: \"metadynamics\" keyword found without configuration.\n");
+        cvm::error("Error: \"metadynamics\" keyword found without configuration.\n", INPUT_ERROR);
+        return COLVARS_ERROR;
       }
       meta_conf = "";
     }
@@ -340,43 +365,58 @@ void colvarmodule::init_biases (std::string const &conf)
     cvm::log (cvm::line_marker);
   cvm::log ("Collective variables biases initialized, "+
             cvm::to_str (biases.size())+" in total.\n");
+
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 }
 
 
-void colvarmodule::change_configuration (std::string const &bias_name,
-                                         std::string const &conf)
-{
-  cvm::increase_depth();
-  int found = 0;
+colvarbias * colvarmodule::bias_by_name(std::string const &name) {
   for (std::vector<colvarbias *>::iterator bi = biases.begin();
        bi != biases.end();
        bi++) {
-    if ( (*bi)->name == bias_name ) {
-      ++found;
-      (*bi)->change_configuration (conf);
+    if ((*bi)->name == name) {
+      return (*bi);
     }
   }
-  if (found < 1) cvm::fatal_error ("Error: bias not found.\n");
-  if (found > 1) cvm::fatal_error ("Error: duplicate bias name.\n");
+  return NULL;
+}
+
+
+colvar *colvarmodule::colvar_by_name(std::string const &name) {
+  for (std::vector<colvar *>::iterator cvi = colvars.begin();
+       cvi != colvars.end();
+       cvi++) {
+    if ((*cvi)->name == name) {
+      return (*cvi);
+    }
+  }
+  return NULL;
+}
+
+
+int colvarmodule::change_configuration (std::string const &bias_name,
+                                         std::string const &conf)
+{
+  // This is deprecated; supported strategy is to delete the bias
+  // and parse the new config
+  cvm::increase_depth();
+  colvarbias *b;
+  b = bias_by_name (bias_name);
+  if (b == NULL) { cvm::error ("Error: bias not found: " + bias_name); }
+  b->change_configuration (conf);
   cvm::decrease_depth();
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 }
 
 
 std::string colvarmodule::read_colvar(std::string const &name)
 {
   cvm::increase_depth();
-  int found = 0;
+  colvar *c;
   std::stringstream ss;
-  for (std::vector<colvar *>::iterator cvi = colvars.begin();
-       cvi != colvars.end();
-       cvi++) {
-    if ( (*cvi)->name == name ) {
-      ++found;
-      ss << (*cvi)->value();
-    }
-  }
-  if ( found < 1 ) cvm::fatal_error ("Error: colvar not found");
-  if ( found > 1 ) cvm::fatal_error ("Error: duplicate colvar");
+  c = colvar_by_name (name);
+  if (c == NULL) { cvm::fatal_error ("Error: colvar not found: " + name); }
+  ss << c->value();
   cvm::decrease_depth();
   return ss.str();
 }
@@ -386,27 +426,24 @@ cvm::real colvarmodule::energy_difference (std::string const &bias_name,
                                            std::string const &conf)
 {
   cvm::increase_depth();
+  colvarbias *b;
   cvm::real energy_diff = 0.;
-  int found = 0;
-  for (std::vector<colvarbias *>::iterator bi = biases.begin();
-       bi != biases.end();
-       bi++) {
-    if ( (*bi)->name == bias_name ) {
-      ++found;
-      energy_diff = (*bi)->energy_difference (conf);
-    }
-  }
-  if (found < 1) cvm::fatal_error ("Error: bias not found.\n");
-  if (found > 1) cvm::fatal_error ("Error: duplicate bias name.\n");
+  b = bias_by_name (bias_name);
+  if (b == NULL) { cvm::fatal_error ("Error: bias not found: " + bias_name); }
+  energy_diff = b->energy_difference (conf);
   cvm::decrease_depth();
   return energy_diff;
 }
 
 
-void colvarmodule::calc() {
+
+int colvarmodule::calc() {
   cvm::real total_bias_energy = 0.0;
   cvm::real total_colvar_energy = 0.0;
 
+  std::vector<colvar *>::iterator cvi;
+  std::vector<colvarbias *>::iterator bi;
+
   if (cvm::debug()) {
     cvm::log (cvm::line_marker);
     cvm::log ("Collective variables module, step no. "+
@@ -417,10 +454,11 @@ void colvarmodule::calc() {
   if (cvm::debug())
     cvm::log ("Calculating collective variables.\n");
   cvm::increase_depth();
-  for (std::vector<colvar *>::iterator cvi = colvars.begin();
-       cvi != colvars.end();
-       cvi++) {
+  for (cvi = colvars.begin(); cvi != colvars.end(); cvi++) {
     (*cvi)->calc();
+    if (cvm::get_error()) {
+      return COLVARS_ERROR;
+    }
   }
   cvm::decrease_depth();
 
@@ -429,10 +467,11 @@ void colvarmodule::calc() {
   if (cvm::debug() && biases.size())
     cvm::log ("Updating collective variable biases.\n");
   cvm::increase_depth();
-  for (std::vector<colvarbias *>::iterator bi = biases.begin();
-       bi != biases.end();
-       bi++) {
+  for (bi = biases.begin(); bi != biases.end(); bi++) {
     total_bias_energy += (*bi)->update();
+    if (cvm::get_error()) {
+      return COLVARS_ERROR;
+    }
   }
   cvm::decrease_depth();
 
@@ -440,16 +479,27 @@ void colvarmodule::calc() {
   if (cvm::debug() && biases.size())
     cvm::log ("Collecting forces from all biases.\n");
   cvm::increase_depth();
-  for (std::vector<colvar *>::iterator cvi = colvars.begin();
-       cvi != colvars.end();
-       cvi++) {
+  for (cvi = colvars.begin(); cvi != colvars.end(); cvi++) {
     (*cvi)->reset_bias_force();
   }
-  for (std::vector<colvarbias *>::iterator bi = biases.begin();
-       bi != biases.end();
-       bi++) {
+  for (bi = biases.begin(); bi != biases.end(); bi++) {
     (*bi)->communicate_forces();
+    if (cvm::get_error()) {
+      return COLVARS_ERROR;
+    }
   }
+
+  // Run user force script, if provided,
+  // potentially adding scripted forces to the colvars
+  if (proxy->force_script_defined) {
+    int res;
+    res = proxy->run_force_script();
+    if (res != COLVARS_OK) {
+      cvm::error("Error running user colvar forces script");
+      return COLVARS_ERROR;
+    }
+  }
+
   cvm::decrease_depth();
 
   if (cvm::b_analysis) {
@@ -457,29 +507,33 @@ void colvarmodule::calc() {
     if (cvm::debug() && biases.size())
       cvm::log ("Perform runtime analyses.\n");
     cvm::increase_depth();
-    for (std::vector<colvar *>::iterator cvi = colvars.begin();
-         cvi != colvars.end();
-         cvi++) {
+    for (cvi = colvars.begin(); cvi != colvars.end(); cvi++) {
       (*cvi)->analyse();
+      if (cvm::get_error()) {
+        return COLVARS_ERROR;
+      }
     }
-    for (std::vector<colvarbias *>::iterator bi = biases.begin();
-         bi != biases.end();
-         bi++) {
+    for (bi = biases.begin(); bi != biases.end(); bi++) {
       (*bi)->analyse();
+      if (cvm::get_error()) {
+        return COLVARS_ERROR;
+      }
     }
     cvm::decrease_depth();
   }
 
-  // sum up the forces for each colvar and integrate any internal
-  // equation of motion
+  // sum up the forces for each colvar, including wall forces
+  // and integrate any internal
+  // equation of motion (extended system)
   if (cvm::debug())
     cvm::log ("Updating the internal degrees of freedom "
               "of colvars (if they have any).\n");
   cvm::increase_depth();
-  for (std::vector<colvar *>::iterator cvi = colvars.begin();
-       cvi != colvars.end();
-       cvi++) {
+  for (cvi = colvars.begin(); cvi != colvars.end(); cvi++) {
     total_colvar_energy += (*cvi)->update();
+    if (cvm::get_error()) {
+      return COLVARS_ERROR;
+    }
   }
   cvm::decrease_depth();
   proxy->add_energy (total_bias_energy + total_colvar_energy);
@@ -489,93 +543,45 @@ void colvarmodule::calc() {
   if (cvm::debug())
     cvm::log ("Communicating forces from the colvars to the atoms.\n");
   cvm::increase_depth();
-  for (std::vector<colvar *>::iterator cvi = colvars.begin();
-       cvi != colvars.end();
-       cvi++) {
-    if ((*cvi)->tasks[colvar::task_gradients])
+  for (cvi = colvars.begin(); cvi != colvars.end(); cvi++) {
+    if ((*cvi)->tasks[colvar::task_gradients]) {
       (*cvi)->communicate_forces();
+      if (cvm::get_error()) {
+        return COLVARS_ERROR;
+      }
+    }
   }
   cvm::decrease_depth();
 
   // write restart file, if needed
-  if (restart_out_freq && restart_out_name.size() && !cvm::b_analysis) {
+  if (restart_out_freq && restart_out_name.size()) {
     if ( (cvm::step_relative() > 0) &&
          ((cvm::step_absolute() % restart_out_freq) == 0) ) {
       cvm::log ("Writing the state file \""+
                 restart_out_name+"\".\n");
       proxy->backup_file (restart_out_name.c_str());
       restart_out_os.open (restart_out_name.c_str());
-      restart_out_os.setf (std::ios::scientific, std::ios::floatfield);
       if (!write_restart (restart_out_os))
-        cvm::fatal_error ("Error: in writing restart file.\n");
+        cvm::error ("Error: in writing restart file.\n");
       restart_out_os.close();
     }
   }
 
   // write trajectory file, if needed
-  if (cv_traj_freq) {
+  if (cv_traj_freq && cv_traj_name.size()) {
 
-    if (cvm::debug())
-      cvm::log ("Writing trajectory file.\n");
-
-    // (re)open trajectory file
     if (!cv_traj_os.good()) {
-      if (cv_traj_append) {
-        cvm::log ("Appending to colvar trajectory file \""+cv_traj_name+
-                  "\".\n");
-        cv_traj_os.open (cv_traj_name.c_str(), std::ios::app);
-      } else {
-        cvm::log ("Overwriting colvar trajectory file \""+cv_traj_name+
-                  "\".\n");
-        proxy->backup_file (cv_traj_name.c_str());
-        cv_traj_os.open (cv_traj_name.c_str(), std::ios::out);
-      }
-      cv_traj_os.setf (std::ios::scientific, std::ios::floatfield);
+      open_traj_file (cv_traj_name);
     }
 
     // write labels in the traj file every 1000 lines and at first ts
-    cvm::increase_depth();
     if ((cvm::step_absolute() % (cv_traj_freq * 1000)) == 0 || cvm::step_relative() == 0) {
-      cv_traj_os << "# " << cvm::wrap_string ("step", cvm::it_width-2)
-                 << " ";
-      if (cvm::debug())
-        cv_traj_os.flush();
-      for (std::vector<colvar *>::iterator cvi = colvars.begin();
-	   cvi != colvars.end();
-	   cvi++) {
-	(*cvi)->write_traj_label (cv_traj_os);
-      }
-      for (std::vector<colvarbias *>::iterator bi = biases.begin();
-	   bi != biases.end();
-	   bi++) {
-	(*bi)->write_traj_label (cv_traj_os);
-      }
-      cv_traj_os << "\n";
-      if (cvm::debug())
-        cv_traj_os.flush();
+      write_traj_label (cv_traj_os);
     }
-    cvm::decrease_depth();
 
-    // write collective variable values to the traj file
-    cvm::increase_depth();
     if ((cvm::step_absolute() % cv_traj_freq) == 0) {
-      cv_traj_os << std::setw (cvm::it_width) << it
-                 << " ";
-      for (std::vector<colvar *>::iterator cvi = colvars.begin();
-	   cvi != colvars.end();
-	   cvi++) {
-        (*cvi)->write_traj (cv_traj_os);
-      }
-      for (std::vector<colvarbias *>::iterator bi = biases.begin();
-	   bi != biases.end();
-	   bi++) {
-	(*bi)->write_traj (cv_traj_os);
-      }
-      cv_traj_os << "\n";
-      if (cvm::debug())
-        cv_traj_os.flush();
+      write_traj (cv_traj_os);
     }
-    cvm::decrease_depth();
 
     if (restart_out_freq) {
       // flush the trajectory file if we are at the restart frequency
@@ -587,10 +593,12 @@ void colvarmodule::calc() {
       }
     }
   } // end if (cv_traj_freq)
+
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 }
 
 
-void colvarmodule::analyze()
+int colvarmodule::analyze()
 {
   if (cvm::debug()) {
     cvm::log ("colvarmodule::analyze(), step = "+cvm::to_str (it)+".\n");
@@ -617,23 +625,36 @@ void colvarmodule::analyze()
     cvm::decrease_depth();
   }
 
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 }
 
-void colvarmodule::setup()
+int colvarmodule::setup()
 {
   // loop over all components of all colvars to reset masses of all groups
   for (std::vector<colvar *>::iterator cvi = colvars.begin();
        cvi != colvars.end();  cvi++) {
     (*cvi)->setup();
   }
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
+
 }
 
 colvarmodule::~colvarmodule()
 {
+  reset();
+  delete parse;
+  proxy = NULL;
+}
+
+int colvarmodule::reset()
+{
+  if (cvm::debug())
+    cvm::log ("colvars::reset() called.\n");
   for (std::vector<colvar *>::iterator cvi = colvars.begin();
        cvi != colvars.end();
        cvi++) {
     delete *cvi;
+    cvi--;
   }
   colvars.clear();
 
@@ -641,19 +662,144 @@ colvarmodule::~colvarmodule()
        bi != biases.end();
        bi++) {
     delete *bi;
+    bi--;
   }
   biases.clear();
 
-  if (cv_traj_os.good()) {
-    cv_traj_os.close();
-  }
+  index_groups.clear();
+  index_group_names.clear();
+
+  close_traj_file();
+
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 
-  delete parse;
-  proxy = NULL;
 }
 
 
-void colvarmodule::write_output_files()
+int colvarmodule::setup_input()
+{
+  // name of input state file
+  restart_in_name = proxy->input_prefix().size() ?
+    std::string (proxy->input_prefix()+".colvars.state") :
+    std::string ("") ;
+
+  // read the restart configuration, if available
+  if (restart_in_name.size()) {
+    // read the restart file
+    std::ifstream input_is (restart_in_name.c_str());
+    if (!input_is.good()) {
+      cvm::error ("Error: in opening restart file \""+
+                        std::string (restart_in_name)+"\".\n",
+                FILE_ERROR);
+      return COLVARS_ERROR;
+    } else {
+      cvm::log ("Restarting from file \""+restart_in_name+"\".\n");
+      read_restart (input_is);
+      if (cvm::get_error() != COLVARS_OK) {
+        return COLVARS_ERROR;
+      }
+      cvm::log (cvm::line_marker);
+    }
+  }
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
+
+}
+
+
+int colvarmodule::setup_output()
+{
+  // output state file (restart)
+  restart_out_name = proxy->restart_output_prefix().size() ?
+    std::string (proxy->restart_output_prefix()+".colvars.state") :
+    std::string ("");
+
+  if (restart_out_name.size()) {
+    cvm::log ("The restart output state file will be \""+restart_out_name+"\".\n");
+  }
+
+  output_prefix = proxy->output_prefix();
+  if (output_prefix.size()) {
+    cvm::log ("The final output state file will be \""+
+              (output_prefix.size() ?
+               std::string (output_prefix+".colvars.state") :
+               std::string ("colvars.state"))+"\".\n");
+    // cvm::log (cvm::line_marker);
+  }
+
+  cv_traj_name =
+    (output_prefix.size() ?
+     std::string (output_prefix+".colvars.traj") :
+     std::string (""));
+
+  if (cv_traj_freq && cv_traj_name.size()) {
+    // open trajectory file
+    if (cv_traj_append) {
+      cvm::log ("Appending to colvar trajectory file \""+cv_traj_name+
+                "\".\n");
+      cv_traj_os.open (cv_traj_name.c_str(), std::ios::app);
+    } else {
+      cvm::log ("Writing to colvar trajectory file \""+cv_traj_name+
+                "\".\n");
+      proxy->backup_file (cv_traj_name.c_str());
+      cv_traj_os.open (cv_traj_name.c_str(), std::ios::out);
+    }
+    cv_traj_os.setf (std::ios::scientific, std::ios::floatfield);
+  }
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
+
+}
+
+
+std::istream & colvarmodule::read_restart (std::istream &is)
+{
+  {
+    // read global restart information
+    std::string restart_conf;
+    if (is >> colvarparse::read_block ("configuration", restart_conf)) {
+      if (it_restart_from_state_file) {
+        parse->get_keyval (restart_conf, "step",
+                           it_restart, (size_t) 0,
+                           colvarparse::parse_silent);
+        it = it_restart;
+      }
+    }
+    is.clear();
+  }
+
+  // colvars restart
+  cvm::increase_depth();
+  for (std::vector<colvar *>::iterator cvi = colvars.begin();
+       cvi != colvars.end();
+       cvi++) {
+    if ( !((*cvi)->read_restart (is)) ) {
+      cvm::error ("Error: in reading restart configuration for collective variable \""+
+                        (*cvi)->name+"\".\n",
+                INPUT_ERROR);
+    }
+  }
+
+  // biases restart
+  for (std::vector<colvarbias *>::iterator bi = biases.begin();
+       bi != biases.end();
+       bi++) {
+    if (!((*bi)->read_restart (is)))
+      cvm::error ("Error: in reading restart configuration for bias \""+
+                   (*bi)->name+"\".\n",
+                INPUT_ERROR);
+  }
+  cvm::decrease_depth();
+
+  return is;
+}
+
+
+int colvarmodule::backup_file (char const *filename)
+{
+  return proxy->backup_file (filename);
+}
+
+
+int colvarmodule::write_output_files()
 {
   // if this is a simulation run (i.e. not a postprocessing), output data
   // must be written to be able to restart the simulation
@@ -678,11 +824,12 @@ void colvarmodule::write_output_files()
 
   // do not close to avoid problems with multiple NAMD runs
   cv_traj_os.flush();
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 }
 
 
 
-bool colvarmodule::read_traj (char const *traj_filename,
+int colvarmodule::read_traj (char const *traj_filename,
                               size_t      traj_read_begin,
                               size_t      traj_read_end)
 {
@@ -725,19 +872,21 @@ bool colvarmodule::read_traj (char const *traj_filename,
         if ( (traj_read_end > traj_read_begin) &&
              (it > traj_read_end) ) {
           std::cerr << "\n";
-          cvm::log ("Reached the end of the trajectory, "
-                    "read_end = "+cvm::to_str (traj_read_end)+"\n");
-          return false;
+          cvm::error ("Reached the end of the trajectory, "
+                    "read_end = "+cvm::to_str (traj_read_end)+"\n",
+                    FILE_ERROR);
+          return COLVARS_ERROR;
         }
 
         for (std::vector<colvar *>::iterator cvi = colvars.begin();
              cvi != colvars.end();
              cvi++) {
           if (!(*cvi)->read_traj (is)) {
-            cvm::log ("Error: in reading colvar \""+(*cvi)->name+
+            cvm::error ("Error: in reading colvar \""+(*cvi)->name+
                       "\" from trajectory file \""+
-                      std::string (traj_filename)+"\".\n");
-            return false;
+                      std::string (traj_filename)+"\".\n",
+                      FILE_ERROR);
+            return COLVARS_ERROR;
           }
         }
 
@@ -745,13 +894,13 @@ bool colvarmodule::read_traj (char const *traj_filename,
       }
     }
   }
-
-  return true;
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 }
 
 
 std::ostream & colvarmodule::write_restart (std::ostream &os)
 {
+  os.setf (std::ios::scientific, std::ios::floatfield);
   os << "configuration {\n"
      << "  step " << std::setw (it_width)
      << it << "\n"
@@ -775,6 +924,83 @@ std::ostream & colvarmodule::write_restart (std::ostream &os)
   return os;
 }
 
+int colvarmodule::open_traj_file (std::string const &file_name)
+{
+  // (re)open trajectory file
+  if (cv_traj_append) {
+    cvm::log ("Appending to colvar trajectory file \""+file_name+
+              "\".\n");
+    cv_traj_os.open (file_name.c_str(), std::ios::app);
+  } else {
+    cvm::log ("Overwriting colvar trajectory file \""+file_name+
+              "\".\n");
+    proxy->backup_file (file_name.c_str());
+    cv_traj_os.open (file_name.c_str(), std::ios::out);
+  }
+  if (!cv_traj_os.good()) {
+    cvm::error ("Error: cannot write to file \""+file_name+"\".\n",
+                FILE_ERROR);
+  }
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
+}
+
+int colvarmodule::close_traj_file()
+{
+  if (cv_traj_os.good()) {
+    cv_traj_os.close();
+  }
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
+}
+
+std::ostream & colvarmodule::write_traj_label (std::ostream &os)
+{
+  os.setf (std::ios::scientific, std::ios::floatfield);
+
+  os << "# " << cvm::wrap_string ("step", cvm::it_width-2)
+     << " ";
+
+  cvm::increase_depth();
+  for (std::vector<colvar *>::iterator cvi = colvars.begin();
+       cvi != colvars.end();
+       cvi++) {
+    (*cvi)->write_traj_label (os);
+  }
+  for (std::vector<colvarbias *>::iterator bi = biases.begin();
+       bi != biases.end();
+       bi++) {
+    (*bi)->write_traj_label (os);
+  }
+  os << "\n";
+  if (cvm::debug())
+    os.flush();
+  cvm::decrease_depth();
+  return os;
+}
+
+std::ostream & colvarmodule::write_traj (std::ostream &os)
+{
+  os.setf (std::ios::scientific, std::ios::floatfield);
+
+  os << std::setw (cvm::it_width) << it
+     << " ";
+
+  cvm::increase_depth();
+  for (std::vector<colvar *>::iterator cvi = colvars.begin();
+       cvi != colvars.end();
+       cvi++) {
+    (*cvi)->write_traj (os);
+  }
+  for (std::vector<colvarbias *>::iterator bi = biases.begin();
+       bi != biases.end();
+       bi++) {
+    (*bi)->write_traj (os);
+  }
+  os << "\n";
+  if (cvm::debug())
+    os.flush();
+  cvm::decrease_depth();
+  return os;
+}
 
 
 void cvm::log (std::string const &message)
@@ -795,8 +1021,15 @@ void cvm::decrease_depth()
   if (depth) depth--;
 }
 
+void cvm::error (std::string const &message, int code)
+{
+  set_error_bits(code);
+  proxy->error (message);
+}
+
 void cvm::fatal_error (std::string const &message)
 {
+  set_error_bits(FATAL_ERROR);
   proxy->fatal_error (message);
 }
 
@@ -806,25 +1039,35 @@ void cvm::exit (std::string const &message)
 }
 
 
-void cvm::read_index_file (char const *filename)
+int cvm::read_index_file (char const *filename)
 {
   std::ifstream is (filename, std::ios::binary);
   if (!is.good())
-    fatal_error ("Error: in opening index file \""+
-                 std::string (filename)+"\".\n");
-  // std::list<std::string>::iterator names_i = cvm::index_group_names.begin();
-  // std::list<std::vector<int> >::iterator lists_i = cvm::index_groups.begin();
+    cvm::error ("Error: in opening index file \""+
+                      std::string (filename)+"\".\n",
+                      FILE_ERROR);
+
   while (is.good()) {
     char open, close;
     std::string group_name;
     if ( (is >> open) && (open == '[') &&
          (is >> group_name) &&
          (is >> close) && (close == ']') ) {
+      for (std::list<std::string>::iterator names_i = index_group_names.begin();
+           names_i != index_group_names.end();
+           names_i++) {
+        if (*names_i == group_name) {
+          cvm::error ("Error: the group name \""+group_name+
+                      "\" appears in multiple index files.\n",
+                      FILE_ERROR);
+        }
+      }
       cvm::index_group_names.push_back (group_name);
       cvm::index_groups.push_back (std::vector<int> ());
     } else {
-      cvm::fatal_error ("Error: in parsing index file \""+
-                 std::string (filename)+"\".\n");
+      cvm::error ("Error: in parsing index file \""+
+                 std::string (filename)+"\".\n",
+                 INPUT_ERROR);
     }
 
     int atom_number = 1;
@@ -847,23 +1090,23 @@ void cvm::read_index_file (char const *filename)
 
   cvm::log ("The following index groups were read from the index file \""+
             std::string (filename)+"\":\n");
-  std::list<std::string>::iterator names_i = cvm::index_group_names.begin();
-  std::list<std::vector<int> >::iterator lists_i = cvm::index_groups.begin();
-  for ( ; names_i != cvm::index_group_names.end() ; names_i++, lists_i++) {
+  std::list<std::string>::iterator names_i = index_group_names.begin();
+  std::list<std::vector<int> >::iterator lists_i = index_groups.begin();
+  for ( ; names_i != index_group_names.end() ; names_i++, lists_i++) {
     cvm::log ("  "+(*names_i)+" ("+cvm::to_str (lists_i->size())+" atoms).\n");
   }
-
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 }
 
-void cvm::load_atoms (char const *file_name,
+int cvm::load_atoms (char const *file_name,
                              std::vector<cvm::atom> &atoms,
                              std::string const &pdb_field,
                              double const pdb_field_value)
 {
-  proxy->load_atoms (file_name, atoms, pdb_field, pdb_field_value);
+  return proxy->load_atoms (file_name, atoms, pdb_field, pdb_field_value);
 }
 
-void cvm::load_coords (char const *file_name,
+int cvm::load_coords (char const *file_name,
                               std::vector<cvm::atom_pos> &pos,
                               const std::vector<int> &indices,
                               std::string const &pdb_field,
@@ -876,31 +1119,28 @@ void cvm::load_coords (char const *file_name,
   std::string const ext (strlen(file_name) > 4 ? (file_name + (strlen(file_name) - 4)) : file_name);
   if (colvarparse::to_lower_cppstr (ext) == std::string (".xyz")) {
     if ( pdb_field.size() > 0 ) {
-      cvm::fatal_error ("Error: PDB column may not be specified for XYZ coordinate file.\n");
+      cvm::error("Error: PDB column may not be specified for XYZ coordinate file.\n", INPUT_ERROR);
+      return COLVARS_ERROR;
     }
-    cvm::load_coords_xyz (file_name, pos, indices);
+    return cvm::load_coords_xyz (file_name, pos, indices);
   } else {
-    proxy->load_coords (file_name, pos, indices, pdb_field, pdb_field_value);
+    return proxy->load_coords (file_name, pos, indices, pdb_field, pdb_field_value);
   }
 }
 
-void cvm::backup_file (char const *filename)
-{
-  proxy->backup_file (filename);
-}
 
-void cvm::load_coords_xyz (char const *filename,
+int cvm::load_coords_xyz (char const *filename,
                            std::vector<atom_pos> &pos,
                            const std::vector<int> &indices)
 {
   std::ifstream xyz_is (filename);
-  int natoms;
+  unsigned int natoms;
   char symbol[256];
   std::string line;
 
   if ( ! (xyz_is >> natoms) ) {
-    cvm::fatal_error ("Error: cannot parse XYZ file "
-                      + std::string (filename) + ".\n");
+    cvm::error ("Error: cannot parse XYZ file "
+                 + std::string (filename) + ".\n", INPUT_ERROR);
   }
   // skip comment line
   std::getline (xyz_is, line);
@@ -926,6 +1166,7 @@ void cvm::load_coords_xyz (char const *filename,
       xyz_is >> (*pos_i)[0] >> (*pos_i)[1] >> (*pos_i)[2];
     }
   }
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 }
 
 // static pointers
@@ -940,6 +1181,7 @@ colvarproxy              *colvarmodule::proxy = NULL;
 
 // static runtime data
 cvm::real colvarmodule::debug_gradients_step_size = 1.0e-03;
+int       colvarmodule::errorCode = 0;
 size_t    colvarmodule::it = 0;
 size_t    colvarmodule::it_restart = 0;
 size_t    colvarmodule::restart_out_freq = 0;
@@ -953,7 +1195,6 @@ std::list<std::vector<int> > colvarmodule::index_groups;
 
 // file name prefixes
 std::string colvarmodule::output_prefix = "";
-std::string colvarmodule::input_prefix = "";
 std::string colvarmodule::restart_in_name = "";
 
 
@@ -965,612 +1206,3 @@ size_t const colvarmodule::en_prec  = 14;
 size_t const colvarmodule::en_width = 21;
 std::string const colvarmodule::line_marker =
   "----------------------------------------------------------------------\n";
-
-
-
-
-
-
-std::ostream & operator << (std::ostream &os, colvarmodule::rvector const &v)
-{
-  std::streamsize const w = os.width();
-  std::streamsize const p = os.precision();
-
-  os.width (2);
-  os << "( ";
-  os.width (w); os.precision (p);
-  os << v.x << " , ";
-  os.width (w); os.precision (p);
-  os << v.y << " , ";
-  os.width (w); os.precision (p);
-  os << v.z << " )";
-  return os;
-}
-
-
-std::istream & operator >> (std::istream &is, colvarmodule::rvector &v)
-{
-  size_t const start_pos = is.tellg();
-  char sep;
-  if ( !(is >> sep) || !(sep == '(') ||
-       !(is >> v.x) || !(is >> sep)  || !(sep == ',') ||
-       !(is >> v.y) || !(is >> sep)  || !(sep == ',') ||
-       !(is >> v.z) || !(is >> sep)  || !(sep == ')') ) {
-    is.clear();
-    is.seekg (start_pos, std::ios::beg);
-    is.setstate (std::ios::failbit);
-    return is;
-  }
-  return is;
-}
-
-
-
-std::ostream & operator << (std::ostream &os, colvarmodule::quaternion const &q)
-{
-  std::streamsize const w = os.width();
-  std::streamsize const p = os.precision();
-
-  os.width (2);
-  os << "( ";
-  os.width (w); os.precision (p);
-  os << q.q0 << " , ";
-  os.width (w); os.precision (p);
-  os << q.q1 << " , ";
-  os.width (w); os.precision (p);
-  os << q.q2 << " , ";
-  os.width (w); os.precision (p);
-  os << q.q3 << " )";
-  return os;
-}
-
-
-std::istream & operator >> (std::istream &is, colvarmodule::quaternion &q)
-{
-  size_t const start_pos = is.tellg();
-
-  std::string euler ("");
-
-  if ( (is >> euler) && (colvarparse::to_lower_cppstr (euler) ==
-                         std::string ("euler")) ) {
-
-    // parse the Euler angles
-
-    char sep;
-    cvm::real phi, theta, psi;
-    if ( !(is >> sep)   || !(sep == '(') ||
-         !(is >> phi)   || !(is >> sep)  || !(sep == ',') ||
-         !(is >> theta) || !(is >> sep)  || !(sep == ',') ||
-         !(is >> psi)   || !(is >> sep)  || !(sep == ')') ) {
-      is.clear();
-      is.seekg (start_pos, std::ios::beg);
-      is.setstate (std::ios::failbit);
-      return is;
-    }
-
-    q = colvarmodule::quaternion (phi, theta, psi);
-
-  } else {
-
-    // parse the quaternion components
-
-    is.seekg (start_pos, std::ios::beg);
-    char sep;
-    if ( !(is >> sep)  || !(sep == '(') ||
-         !(is >> q.q0) || !(is >> sep)  || !(sep == ',') ||
-         !(is >> q.q1) || !(is >> sep)  || !(sep == ',') ||
-         !(is >> q.q2) || !(is >> sep)  || !(sep == ',') ||
-         !(is >> q.q3) || !(is >> sep)  || !(sep == ')') ) {
-      is.clear();
-      is.seekg (start_pos, std::ios::beg);
-      is.setstate (std::ios::failbit);
-      return is;
-    }
-  }
-
-  return is;
-}
-
-
-cvm::quaternion
-cvm::quaternion::position_derivative_inner (cvm::rvector const &pos,
-                                            cvm::rvector const &vec) const
-{
-  cvm::quaternion result (0.0, 0.0, 0.0, 0.0);
-
-
-  result.q0 =   2.0 * pos.x * q0 * vec.x
-               +2.0 * pos.y * q0 * vec.y
-               +2.0 * pos.z * q0 * vec.z
-
-               -2.0 * pos.y * q3 * vec.x
-               +2.0 * pos.z * q2 * vec.x
-
-               +2.0 * pos.x * q3 * vec.y
-               -2.0 * pos.z * q1 * vec.y
-
-               -2.0 * pos.x * q2 * vec.z
-               +2.0 * pos.y * q1 * vec.z;
-
-
-  result.q1 =  +2.0 * pos.x * q1 * vec.x
-               -2.0 * pos.y * q1 * vec.y
-               -2.0 * pos.z * q1 * vec.z
-
-               +2.0 * pos.y * q2 * vec.x
-               +2.0 * pos.z * q3 * vec.x
-
-               +2.0 * pos.x * q2 * vec.y
-               -2.0 * pos.z * q0 * vec.y
-
-               +2.0 * pos.x * q3 * vec.z
-               +2.0 * pos.y * q0 * vec.z;
-
-
-  result.q2 =  -2.0 * pos.x * q2 * vec.x
-               +2.0 * pos.y * q2 * vec.y
-               -2.0 * pos.z * q2 * vec.z
-
-               +2.0 * pos.y * q1 * vec.x
-               +2.0 * pos.z * q0 * vec.x
-
-               +2.0 * pos.x * q1 * vec.y
-               +2.0 * pos.z * q3 * vec.y
-
-               -2.0 * pos.x * q0 * vec.z
-               +2.0 * pos.y * q3 * vec.z;
-
-
-  result.q3 =  -2.0 * pos.x * q3 * vec.x
-               -2.0 * pos.y * q3 * vec.y
-               +2.0 * pos.z * q3 * vec.z
-
-               -2.0 * pos.y * q0 * vec.x
-               +2.0 * pos.z * q1 * vec.x
-
-               +2.0 * pos.x * q0 * vec.y
-               +2.0 * pos.z * q2 * vec.y
-
-               +2.0 * pos.x * q1 * vec.z
-               +2.0 * pos.y * q2 * vec.z;
-
-  return result;
-}
-
-
-
-
-
-
-// Calculate the optimal rotation between two groups, and implement it
-// as a quaternion.  Uses the method documented in: Coutsias EA,
-// Seok C, Dill KA.  Using quaternions to calculate RMSD.  J Comput
-// Chem. 25(15):1849-57 (2004) DOI: 10.1002/jcc.20110 PubMed: 15376254
-
-void colvarmodule::rotation::build_matrix (std::vector<cvm::atom_pos> const &pos1,
-                                           std::vector<cvm::atom_pos> const &pos2,
-                                           matrix2d<cvm::real, 4, 4>        &S)
-{
-  cvm::rmatrix C;
-
-  // build the correlation matrix
-  C.reset();
-  for (size_t i = 0; i < pos1.size(); i++) {
-    C.xx() += pos1[i].x * pos2[i].x;
-    C.xy() += pos1[i].x * pos2[i].y;
-    C.xz() += pos1[i].x * pos2[i].z;
-    C.yx() += pos1[i].y * pos2[i].x;
-    C.yy() += pos1[i].y * pos2[i].y;
-    C.yz() += pos1[i].y * pos2[i].z;
-    C.zx() += pos1[i].z * pos2[i].x;
-    C.zy() += pos1[i].z * pos2[i].y;
-    C.zz() += pos1[i].z * pos2[i].z;
-  }
-
-  // build the "overlap" matrix, whose eigenvectors are stationary
-  // points of the RMSD in the space of rotations
-  S[0][0] =    C.xx() + C.yy() + C.zz();
-  S[1][0] =    C.yz() - C.zy();
-  S[0][1] = S[1][0];
-  S[2][0] =  - C.xz() + C.zx() ;
-  S[0][2] = S[2][0];
-  S[3][0] =    C.xy() - C.yx();
-  S[0][3] = S[3][0];
-  S[1][1] =    C.xx() - C.yy() - C.zz();
-  S[2][1] =    C.xy() + C.yx();
-  S[1][2] = S[2][1];
-  S[3][1] =    C.xz() + C.zx();
-  S[1][3] = S[3][1];
-  S[2][2] = - C.xx() + C.yy() - C.zz();
-  S[3][2] =   C.yz() + C.zy();
-  S[2][3] = S[3][2];
-  S[3][3] = - C.xx() - C.yy() + C.zz();
-
-  //   if (cvm::debug()) {
-  //     for (size_t i = 0; i < 4; i++) {
-  //       std::string line ("");
-  //       for (size_t j = 0; j < 4; j++) {
-  //         line += std::string (" S["+cvm::to_str (i)+
-  //                              "]["+cvm::to_str (j)+"] ="+cvm::to_str (S[i][j]));
-  //       }
-  //       cvm::log (line+"\n");
-  //     }
-  //   }
-}
-
-
-void colvarmodule::rotation::diagonalize_matrix (matrix2d<cvm::real, 4, 4> &S,
-                                                 cvm::real                  S_eigval[4],
-                                                 matrix2d<cvm::real, 4, 4> &S_eigvec)
-{
-  // diagonalize
-  int jac_nrot = 0;
-  jacobi (S, 4, S_eigval, S_eigvec, &jac_nrot);
-  eigsrt (S_eigval, S_eigvec, 4);
-  // jacobi saves eigenvectors by columns
-  transpose (S_eigvec, 4);
-
-  // normalize eigenvectors
-  for (size_t ie = 0; ie < 4; ie++) {
-    cvm::real norm2 = 0.0;
-    for (size_t i = 0; i < 4; i++) norm2 += std::pow (S_eigvec[ie][i], int (2));
-    cvm::real const norm = std::sqrt (norm2);
-    for (size_t i = 0; i < 4; i++) S_eigvec[ie][i] /= norm;
-  }
-}
-
-
-// Calculate the rotation, plus its derivatives
-
-void colvarmodule::rotation::calc_optimal_rotation
-(std::vector<cvm::atom_pos> const &pos1,
- std::vector<cvm::atom_pos> const &pos2)
-{
-  matrix2d<cvm::real, 4, 4> S;
-  matrix2d<cvm::real, 4, 4> S_backup;
-  cvm::real                 S_eigval[4];
-  matrix2d<cvm::real, 4, 4> S_eigvec;
-
-//   if (cvm::debug()) {
-//     cvm::atom_pos cog1 (0.0, 0.0, 0.0);
-//     for (size_t i = 0; i < pos1.size(); i++) {
-//       cog1 += pos1[i];
-//     }
-//     cog1 /= cvm::real (pos1.size());
-//     cvm::atom_pos cog2 (0.0, 0.0, 0.0);
-//     for (size_t i = 0; i < pos2.size(); i++) {
-//       cog2 += pos2[i];
-//     }
-//     cog2 /= cvm::real (pos1.size());
-//     cvm::log ("calc_optimal_rotation: centers of geometry are: "+
-//               cvm::to_str (cog1, cvm::cv_width, cvm::cv_prec)+
-//               " and "+cvm::to_str (cog2, cvm::cv_width, cvm::cv_prec)+".\n");
-//   }
-
-  build_matrix (pos1, pos2, S);
-  S_backup = S;
-
-  if (cvm::debug()) {
-    if (b_debug_gradients) {
-      cvm::log ("S     = "+cvm::to_str (cvm::to_str (S_backup), cvm::cv_width, cvm::cv_prec)+"\n");
-    }
-  }
-
-  diagonalize_matrix (S, S_eigval, S_eigvec);
-
-  // eigenvalues and eigenvectors
-  cvm::real const &L0 = S_eigval[0];
-  cvm::real const &L1 = S_eigval[1];
-  cvm::real const &L2 = S_eigval[2];
-  cvm::real const &L3 = S_eigval[3];
-  cvm::real const *Q0 = S_eigvec[0];
-  cvm::real const *Q1 = S_eigvec[1];
-  cvm::real const *Q2 = S_eigvec[2];
-  cvm::real const *Q3 = S_eigvec[3];
-
-  lambda = L0;
-  q = cvm::quaternion (Q0);
-
-  if (q_old.norm2() > 0.0) {
-    q.match (q_old);
-    if (q_old.inner (q) < (1.0 - crossing_threshold)) {
-      cvm::log ("Warning: one molecular orientation has changed by more than "+
-                cvm::to_str (crossing_threshold)+": discontinuous rotation ?\n");
-    }
-  }
-  q_old = q;
-
-  if (cvm::debug()) {
-    if (b_debug_gradients) {
-      cvm::log ("L0 = "+cvm::to_str (L0, cvm::cv_width, cvm::cv_prec)+
-                ", Q0 = "+cvm::to_str (cvm::quaternion (Q0), cvm::cv_width, cvm::cv_prec)+
-                ", Q0*Q0 = "+cvm::to_str (cvm::quaternion (Q0).inner (cvm::quaternion (Q0)), cvm::cv_width, cvm::cv_prec)+
-                "\n");
-      cvm::log ("L1 = "+cvm::to_str (L1, cvm::cv_width, cvm::cv_prec)+
-                ", Q1 = "+cvm::to_str (cvm::quaternion (Q1), cvm::cv_width, cvm::cv_prec)+
-                ", Q0*Q1 = "+cvm::to_str (cvm::quaternion (Q0).inner (cvm::quaternion (Q1)), cvm::cv_width, cvm::cv_prec)+
-                "\n");
-      cvm::log ("L2 = "+cvm::to_str (L2, cvm::cv_width, cvm::cv_prec)+
-                ", Q2 = "+cvm::to_str (cvm::quaternion (Q2), cvm::cv_width, cvm::cv_prec)+
-                ", Q0*Q2 = "+cvm::to_str (cvm::quaternion (Q0).inner (cvm::quaternion (Q2)), cvm::cv_width, cvm::cv_prec)+
-                "\n");
-      cvm::log ("L3 = "+cvm::to_str (L3, cvm::cv_width, cvm::cv_prec)+
-                ", Q3 = "+cvm::to_str (cvm::quaternion (Q3), cvm::cv_width, cvm::cv_prec)+
-                ", Q0*Q3 = "+cvm::to_str (cvm::quaternion (Q0).inner (cvm::quaternion (Q3)), cvm::cv_width, cvm::cv_prec)+
-                "\n");
-    }
-  }
-
-  // calculate derivatives of L0 and Q0 with respect to each atom in
-  // either group; note: if dS_1 is a null vector, nothing will be
-  // calculated
-  for (size_t ia = 0; ia < dS_1.size(); ia++) {
-
-    cvm::real const &a2x = pos2[ia].x;
-    cvm::real const &a2y = pos2[ia].y;
-    cvm::real const &a2z = pos2[ia].z;
-
-    matrix2d<cvm::rvector, 4, 4>    &ds_1 =  dS_1[ia];
-
-    // derivative of the S matrix
-    ds_1.reset();
-    ds_1[0][0] = cvm::rvector ( a2x,  a2y,  a2z);
-    ds_1[1][0] = cvm::rvector ( 0.0,  a2z, -a2y);
-    ds_1[0][1] = ds_1[1][0];
-    ds_1[2][0] = cvm::rvector (-a2z,  0.0,  a2x);
-    ds_1[0][2] = ds_1[2][0];
-    ds_1[3][0] = cvm::rvector ( a2y, -a2x,  0.0);
-    ds_1[0][3] = ds_1[3][0];
-    ds_1[1][1] = cvm::rvector ( a2x, -a2y, -a2z);
-    ds_1[2][1] = cvm::rvector ( a2y,  a2x,  0.0);
-    ds_1[1][2] = ds_1[2][1];
-    ds_1[3][1] = cvm::rvector ( a2z,  0.0,  a2x);
-    ds_1[1][3] = ds_1[3][1];
-    ds_1[2][2] = cvm::rvector (-a2x,  a2y, -a2z);
-    ds_1[3][2] = cvm::rvector ( 0.0,  a2z,  a2y);
-    ds_1[2][3] = ds_1[3][2];
-    ds_1[3][3] = cvm::rvector (-a2x, -a2y,  a2z);
-
-    cvm::rvector              &dl0_1 = dL0_1[ia];
-    vector1d<cvm::rvector, 4> &dq0_1 = dQ0_1[ia];
-
-    // matrix multiplications; derivatives of L_0 and Q_0 are
-    // calculated using Hellmann-Feynman theorem (i.e. exploiting the
-    // fact that the eigenvectors Q_i form an orthonormal basis)
-
-    dl0_1.reset();
-    for (size_t i = 0; i < 4; i++) {
-      for (size_t j = 0; j < 4; j++) {
-        dl0_1 += Q0[i] * ds_1[i][j] * Q0[j];
-      }
-    }
-
-    dq0_1.reset();
-    for (size_t p = 0; p < 4; p++) {
-      for (size_t i = 0; i < 4; i++) {
-        for (size_t j = 0; j < 4; j++) {
-          dq0_1[p] +=
-            (Q1[i] * ds_1[i][j] * Q0[j]) / (L0-L1) * Q1[p] +
-            (Q2[i] * ds_1[i][j] * Q0[j]) / (L0-L2) * Q2[p] +
-            (Q3[i] * ds_1[i][j] * Q0[j]) / (L0-L3) * Q3[p];
-        }
-      }
-    }
-  }
-
-  // do the same for the second group
-  for (size_t ia = 0; ia < dS_2.size(); ia++) {
-
-    cvm::real const &a1x = pos1[ia].x;
-    cvm::real const &a1y = pos1[ia].y;
-    cvm::real const &a1z = pos1[ia].z;
-
-    matrix2d<cvm::rvector, 4, 4> &ds_2 =  dS_2[ia];
-
-    ds_2.reset();
-    ds_2[0][0] = cvm::rvector ( a1x,  a1y,  a1z);
-    ds_2[1][0] = cvm::rvector ( 0.0, -a1z,  a1y);
-    ds_2[0][1] = ds_2[1][0];
-    ds_2[2][0] = cvm::rvector ( a1z,  0.0, -a1x);
-    ds_2[0][2] = ds_2[2][0];
-    ds_2[3][0] = cvm::rvector (-a1y,  a1x,  0.0);
-    ds_2[0][3] = ds_2[3][0];
-    ds_2[1][1] = cvm::rvector ( a1x, -a1y, -a1z);
-    ds_2[2][1] = cvm::rvector ( a1y,  a1x,  0.0);
-    ds_2[1][2] = ds_2[2][1];
-    ds_2[3][1] = cvm::rvector ( a1z,  0.0,  a1x);
-    ds_2[1][3] = ds_2[3][1];
-    ds_2[2][2] = cvm::rvector (-a1x,  a1y, -a1z);
-    ds_2[3][2] = cvm::rvector ( 0.0,  a1z,  a1y);
-    ds_2[2][3] = ds_2[3][2];
-    ds_2[3][3] = cvm::rvector (-a1x, -a1y,  a1z);
-
-    cvm::rvector              &dl0_2 = dL0_2[ia];
-    vector1d<cvm::rvector, 4> &dq0_2 = dQ0_2[ia];
-
-    dl0_2.reset();
-    for (size_t i = 0; i < 4; i++) {
-      for (size_t j = 0; j < 4; j++) {
-        dl0_2 += Q0[i] * ds_2[i][j] * Q0[j];
-      }
-    }
-
-    dq0_2.reset();
-    for (size_t p = 0; p < 4; p++) {
-      for (size_t i = 0; i < 4; i++) {
-        for (size_t j = 0; j < 4; j++) {
-          dq0_2[p] +=
-            (Q1[i] * ds_2[i][j] * Q0[j]) / (L0-L1) * Q1[p] +
-            (Q2[i] * ds_2[i][j] * Q0[j]) / (L0-L2) * Q2[p] +
-            (Q3[i] * ds_2[i][j] * Q0[j]) / (L0-L3) * Q3[p];
-        }
-      }
-    }
-
-    if (cvm::debug()) {
-
-      if (b_debug_gradients) {
-
-      matrix2d<cvm::real, 4, 4> S_new;
-      cvm::real                 S_new_eigval[4];
-      matrix2d<cvm::real, 4, 4> S_new_eigvec;
-
-        // make an infitesimal move along each cartesian coordinate of
-        // this atom, and solve again the eigenvector problem
-        for (size_t comp = 0; comp < 3; comp++) {
-
-          S_new = S_backup;
-          // diagonalize the new overlap matrix
-          for (size_t i = 0; i < 4; i++) {
-            for (size_t j = 0; j < 4; j++) {
-              S_new[i][j] +=
-                colvarmodule::debug_gradients_step_size * ds_2[i][j][comp];
-            }
-          }
-
-//           cvm::log ("S_new = "+cvm::to_str (cvm::to_str (S_new), cvm::cv_width, cvm::cv_prec)+"\n");
-
-          diagonalize_matrix (S_new, S_new_eigval, S_new_eigvec);
-
-          cvm::real const &L0_new = S_new_eigval[0];
-          cvm::real const *Q0_new = S_new_eigvec[0];
-
-          cvm::real const DL0 = (dl0_2[comp]) * colvarmodule::debug_gradients_step_size;
-          cvm::quaternion const q0 (Q0);
-          cvm::quaternion const DQ0 (dq0_2[0][comp] * colvarmodule::debug_gradients_step_size,
-                                     dq0_2[1][comp] * colvarmodule::debug_gradients_step_size,
-                                     dq0_2[2][comp] * colvarmodule::debug_gradients_step_size,
-                                     dq0_2[3][comp] * colvarmodule::debug_gradients_step_size);
-
-          cvm::log (  "|(l_0+dl_0) - l_0^new|/l_0 = "+
-                      cvm::to_str (std::fabs (L0+DL0 - L0_new)/L0, cvm::cv_width, cvm::cv_prec)+
-                      ", |(q_0+dq_0) - q_0^new| = "+
-                      cvm::to_str ((Q0+DQ0 - Q0_new).norm(), cvm::cv_width, cvm::cv_prec)+
-                      "\n");
-        }
-      }
-    }
-  }
-}
-
-
-
-// Numerical Recipes routine for diagonalization
-
-#define ROTATE(a,i,j,k,l) g=a[i][j];h=a[k][l];a[i][j]=g-s*(h+g*tau);    \
-  a[k][l]=h+s*(g-h*tau);
-void jacobi(cvm::real **a, int n, cvm::real d[], cvm::real **v, int *nrot)
-{
-  int j,iq,ip,i;
-  cvm::real tresh,theta,tau,t,sm,s,h,g,c;
-
-  std::vector<cvm::real> b (n, 0.0);
-  std::vector<cvm::real> z (n, 0.0);
-
-  for (ip=0;ip<n;ip++) {
-    for (iq=0;iq<n;iq++) v[ip][iq]=0.0;
-    v[ip][ip]=1.0;
-  }
-  for (ip=0;ip<n;ip++) {
-    b[ip]=d[ip]=a[ip][ip];
-    z[ip]=0.0;
-  }
-  *nrot=0;
-  for (i=0;i<=50;i++) {
-    sm=0.0;
-    for (ip=0;ip<n-1;ip++) {
-      for (iq=ip+1;iq<n;iq++)
-        sm += std::fabs(a[ip][iq]);
-    }
-    if (sm == 0.0) {
-      return;
-    }
-    if (i < 4)
-      tresh=0.2*sm/(n*n);
-    else
-      tresh=0.0;
-    for (ip=0;ip<n-1;ip++) {
-      for (iq=ip+1;iq<n;iq++) {
-        g=100.0*std::fabs(a[ip][iq]);
-        if (i > 4 && (cvm::real)(std::fabs(d[ip])+g) == (cvm::real)std::fabs(d[ip])
-            && (cvm::real)(std::fabs(d[iq])+g) == (cvm::real)std::fabs(d[iq]))
-          a[ip][iq]=0.0;
-        else if (std::fabs(a[ip][iq]) > tresh) {
-          h=d[iq]-d[ip];
-          if ((cvm::real)(std::fabs(h)+g) == (cvm::real)std::fabs(h))
-            t=(a[ip][iq])/h;
-          else {
-            theta=0.5*h/(a[ip][iq]);
-            t=1.0/(std::fabs(theta)+std::sqrt(1.0+theta*theta));
-            if (theta < 0.0) t = -t;
-          }
-          c=1.0/std::sqrt(1+t*t);
-          s=t*c;
-          tau=s/(1.0+c);
-          h=t*a[ip][iq];
-          z[ip] -= h;
-          z[iq] += h;
-          d[ip] -= h;
-          d[iq] += h;
-          a[ip][iq]=0.0;
-          for (j=0;j<=ip-1;j++) {
-            ROTATE(a,j,ip,j,iq)
-              }
-          for (j=ip+1;j<=iq-1;j++) {
-            ROTATE(a,ip,j,j,iq)
-              }
-          for (j=iq+1;j<n;j++) {
-            ROTATE(a,ip,j,iq,j)
-              }
-          for (j=0;j<n;j++) {
-            ROTATE(v,j,ip,j,iq)
-              }
-          ++(*nrot);
-        }
-      }
-    }
-    for (ip=0;ip<n;ip++) {
-      b[ip] += z[ip];
-      d[ip]=b[ip];
-      z[ip]=0.0;
-    }
-  }
-  cvm::fatal_error ("Too many iterations in routine jacobi.\n");
-}
-#undef ROTATE
-
-
-void eigsrt(cvm::real d[], cvm::real **v, int n)
-{
-  int k,j,i;
-  cvm::real p;
-
-  for (i=0;i<n;i++) {
-    p=d[k=i];
-    for (j=i+1;j<n;j++)
-      if (d[j] >= p) p=d[k=j];
-    if (k != i) {
-      d[k]=d[i];
-      d[i]=p;
-      for (j=0;j<n;j++) {
-        p=v[j][i];
-        v[j][i]=v[j][k];
-        v[j][k]=p;
-      }
-    }
-  }
-}
-
-
-void transpose(cvm::real **v, int n)
-{
-  cvm::real p;
-  for (int i=0;i<n;i++) {
-    for (int j=i+1;j<n;j++) {
-      p=v[i][j];
-      v[i][j]=v[j][i];
-      v[j][i]=p;
-    }
-  }
-}
-
diff --git a/lib/colvars/colvarmodule.h b/lib/colvars/colvarmodule.h
index ca9a149c94..789367aa50 100644
--- a/lib/colvars/colvarmodule.h
+++ b/lib/colvars/colvarmodule.h
@@ -1,8 +1,10 @@
+/// -*- c++ -*-
+
 #ifndef COLVARMODULE_H
 #define COLVARMODULE_H
 
 #ifndef COLVARS_VERSION
-#define COLVARS_VERSION "2014-08-13"
+#define COLVARS_VERSION "2014-10-02"
 #endif
 
 #ifndef COLVARS_DEBUG
@@ -18,6 +20,19 @@
 /// shared between all object instances) to be accessed from other
 /// objects.
 
+// Internal method return codes
+#define COLVARS_ERROR -1
+#define COLVARS_OK 0
+
+// On error, values of the colvars module error register
+#define GENERAL_ERROR   1
+#define FILE_ERROR      (1<<1)
+#define MEMORY_ERROR    (1<<2)
+#define BUG_ERROR       (1<<3) // Inconsistent state indicating bug
+#define INPUT_ERROR     (1<<4) // out of bounds or inconsistent input
+#define DELETE_COLVARS  (1<<5) // Instruct the caller to delete cvm
+#define FATAL_ERROR     (1<<6) // Should be set, or not, together with other bits
+
 
 #include <iostream>
 #include <iomanip>
@@ -55,6 +70,8 @@ private:
 public:
 
   friend class colvarproxy;
+  // TODO colvarscript should be unaware of colvarmodule's internals
+  friend class colvarscript;
 
   /// Defining an abstract real number allows to switch precision
   typedef  double    real;
@@ -85,6 +102,22 @@ public:
   typedef std::vector<atom>::iterator       atom_iter;
   typedef std::vector<atom>::const_iterator atom_const_iter;
 
+  /// Module-wide error state
+  /// see constants at the top of this file
+  static int errorCode;
+  static inline void set_error_bits(int code)
+  {
+    errorCode |= code;
+  }
+  static inline int get_error()
+  {
+    return errorCode;
+  }
+  static inline void clear_error()
+  {
+    errorCode = 0;
+  }
+
   /// Current step number
   static size_t it;
   /// Starting step number for this run
@@ -115,9 +148,6 @@ public:
   /// Prefix for all output files for this run
   static std::string output_prefix;
 
-  /// Prefix for files from a previous run (including restart/output)
-  static std::string input_prefix;
-
   /// input restart file name (determined from input_prefix)
   static std::string restart_in_name;
 
@@ -158,26 +188,79 @@ public:
 
   /// \brief Constructor \param config_name Configuration file name
   /// \param restart_name (optional) Restart file name
-  colvarmodule (char const *config_name,
-                colvarproxy *proxy_in);
+  colvarmodule (colvarproxy *proxy);
 
   /// Destructor
   ~colvarmodule();
 
-  /// Initialize collective variables
-  void init_colvars (std::string const &conf);
+  /// Actual function called by the destructor
+  int reset();
 
-  /// Initialize collective variable biases
-  void init_biases (std::string const &conf);
+  /// Open a config file, load its contents, and pass it to config_string()
+  int config_file (char const *config_file_name);
 
-  /// Re-initialize data at the beginning of a run. For use with
-  /// MD codes that can change system parameters like atom masses
-  /// between run commands.
-  void setup();
+  /// \brief Parse a config string assuming it is a complete configuration
+  /// (i.e. calling all parse functions)
+  int config_string (std::string const &conf);
+
+  /// \brief Parse a "clean" config string (no comments)
+  int config (std::string &conf);
+
+
+  // Parse functions (setup internal data based on a string)
+
+  /// Parse the few module's global parameters
+  int parse_global_params (std::string const &conf);
+
+  /// Parse and initialize collective variables
+  int parse_colvars (std::string const &conf);
+
+  /// Parse and initialize collective variable biases
+  int parse_biases (std::string const &conf);
+
+
+  // "Setup" functions (change internal data based on related data
+  // from the proxy that may change during program execution)
+  // No additional parsing is done within these functions
+
+  /// (Re)initialize internal data (currently used by LAMMPS)
+  /// Also calls setup() member functions of colvars and biases
+  int setup();
+
+  /// (Re)initialize and (re)read the input state file calling read_restart()
+  int setup_input();
+
+  /// (Re)initialize the output trajectory and state file (does not write it yet)
+  int setup_output();
+
+  /// Read the input restart file
+  std::istream & read_restart (std::istream &is);
+  /// Write the output restart file
+  std::ostream & write_restart (std::ostream &os);
+
+  /// Open a trajectory file if requested (and leave it open)
+  int open_traj_file (std::string const &file_name);
+  /// Close it
+  int close_traj_file();
+  /// Write in the trajectory file
+  std::ostream & write_traj (std::ostream &os);
+  /// Write explanatory labels in the trajectory file
+  std::ostream & write_traj_label (std::ostream &os);
+
+  /// Write all FINAL output files
+  int write_output_files();
+  /// Backup a file before writing it
+  static int backup_file (char const *filename);
+
+  /// Look up a bias by name; returns NULL if not found
+  static colvarbias * bias_by_name(std::string const &name);
+
+  /// Look up a colvar by name; returns NULL if not found
+  static colvar * colvar_by_name(std::string const &name);
 
   /// Load new configuration for the given bias -
   /// currently works for harmonic (force constant and/or centers)
-  void change_configuration (std::string const &bias_name, std::string const &conf);
+  int change_configuration (std::string const &bias_name, std::string const &conf);
 
   /// Read a colvar value
   std::string read_colvar(std::string const &name);
@@ -187,27 +270,16 @@ public:
   real energy_difference (std::string const &bias_name, std::string const &conf);
 
   /// Calculate collective variables and biases
-  void calc();
-  /// Read the input restart file
-  std::istream & read_restart (std::istream &is);
-  /// Write the output restart file
-  std::ostream & write_restart (std::ostream &os);
-  /// Write all output files (called by the proxy)
-  void write_output_files();
-  /// \brief Call colvarproxy::backup_file()
-  static void backup_file (char const *filename);
+  int calc();
 
   /// Perform analysis
-  void analyze();
+  int analyze();
   /// \brief Read a collective variable trajectory (post-processing
   /// only, not called at runtime)
-  bool read_traj (char const *traj_filename,
+  int read_traj (char const *traj_filename,
                   size_t      traj_read_begin,
                   size_t      traj_read_end);
 
-  /// Get the pointer of a colvar from its name (returns NULL if not found)
-  static colvar * colvar_p (std::string const &name);
-
   /// Quick conversion of an object to a string
   template<typename T> static std::string to_str (T const &x,
                                                   size_t const &width = 0,
@@ -267,6 +339,9 @@ public:
   /// Print a message to the main log and exit with error code
   static void fatal_error (std::string const &message);
 
+  /// Print a message to the main log and set global error code
+  static void error (std::string const &message, int code = GENERAL_ERROR);
+
   /// Print a message to the main log and exit normally
   static void exit (std::string const &message);
 
@@ -307,21 +382,21 @@ public:
   static std::list<std::vector<int> > index_groups;
 
   /// \brief Read a Gromacs .ndx file
-  static void read_index_file (char const *filename);
+  static int read_index_file (char const *filename);
 
 
   /// \brief Create atoms from a file \param filename name of the file
   /// (usually a PDB) \param atoms array of the atoms to be allocated
   /// \param pdb_field (optiona) if "filename" is a PDB file, use this
   /// field to determine which are the atoms to be set
-  static void load_atoms (char const *filename,
+  static int load_atoms (char const *filename,
                           std::vector<atom> &atoms,
                           std::string const &pdb_field,
                           double const pdb_field_value = 0.0);
 
   /// \brief Load the coordinates for a group of atoms from a file
   /// (PDB or XYZ)
-  static void load_coords (char const *filename,
+  static int load_coords (char const *filename,
                            std::vector<atom_pos> &pos,
                            const std::vector<int> &indices,
                            std::string const &pdb_field,
@@ -329,7 +404,7 @@ public:
 
   /// \brief Load the coordinates for a group of atoms from an
   /// XYZ file
-  static void load_coords_xyz (char const *filename,
+  static int load_coords_xyz (char const *filename,
                               std::vector<atom_pos> &pos,
                               const std::vector<int> &indices);
 
@@ -366,15 +441,15 @@ protected:
   /// Output restart file
   std::ofstream restart_out_os;
 
+  /// \brief Counter for the current depth in the object hierarchy (useg e.g. in outpu
+  static size_t depth;
+
+public:
   /// \brief Pointer to the proxy object, used to retrieve atomic data
   /// from the hosting program; it is static in order to be accessible
   /// from static functions in the colvarmodule class
   static colvarproxy *proxy;
 
-  /// \brief Counter for the current depth in the object hierarchy (useg e.g. in outpu
-  static size_t depth;
-
-public:
 
   /// Increase the depth (number of indentations in the output)
   static void increase_depth();
@@ -489,9 +564,3 @@ inline cvm::real cvm::rand_gaussian (void)
 }
 
 #endif
-
-
-// Emacs
-// Local Variables:
-// mode: C++
-// End:
diff --git a/lib/colvars/colvarparse.cpp b/lib/colvars/colvarparse.cpp
index 5ccaf98294..486a8f01a4 100644
--- a/lib/colvars/colvarparse.cpp
+++ b/lib/colvars/colvarparse.cpp
@@ -1,14 +1,13 @@
+/// -*- c++ -*-
+
 #include <sstream>
 #include <iostream>
 
-
-
 #include "colvarmodule.h"
 #include "colvarvalue.h"
 #include "colvarparse.h"
 
 
-
 // space & tab
 std::string const colvarparse::white_space = " \t";
 
@@ -51,8 +50,8 @@ size_t      colvarparse::dummy_pos = 0;
       if (is >> x)                                                      \
         value = x;                                                      \
       else                                                              \
-        cvm::fatal_error ("Error: in parsing \""+                       \
-                          std::string (key)+"\".\n");                   \
+        cvm::error ("Error: in parsing \""+                             \
+                     std::string (key)+"\".\n", INPUT_ERROR);           \
       if (parse_mode != parse_silent) {                                 \
         cvm::log ("# "+std::string (key)+" = "+                         \
                   cvm::to_str (value)+"\n");                            \
@@ -60,8 +59,8 @@ size_t      colvarparse::dummy_pos = 0;
     } else {                                                            \
                                                                         \
       if (b_found_any)                                                  \
-        cvm::fatal_error ("Error: improper or missing value "           \
-                          "for \""+std::string (key)+"\".\n");          \
+        cvm::error ("Error: improper or missing value "                 \
+                    "for \""+std::string (key)+"\".\n", INPUT_ERROR);   \
       value = def_value;                                                \
       if (parse_mode != parse_silent) {                                 \
         cvm::log ("# "+std::string (key)+" = \""+                       \
@@ -112,9 +111,9 @@ size_t      colvarparse::dummy_pos = 0;
         cvm::fatal_error ("Error: in parsing \""+                       \
                           std::string (key)+"\".\n");                   \
       if (data_count > 1)                                               \
-        cvm::fatal_error ("Error: multiple values "                     \
-                          "are not allowed for keyword \""+             \
-                          std::string (key)+"\".\n");                   \
+        cvm::error ("Error: multiple values "                           \
+                    "are not allowed for keyword \""+                   \
+                    std::string (key)+"\".\n", INPUT_ERROR);            \
       if (parse_mode != parse_silent) {                                 \
         cvm::log ("# "+std::string (key)+" = "+                         \
                   cvm::to_str (value)+"\n");                            \
@@ -122,8 +121,8 @@ size_t      colvarparse::dummy_pos = 0;
     } else {                                                            \
                                                                         \
       if (b_found_any)                                                  \
-        cvm::fatal_error ("Error: improper or missing value "           \
-                          "for \""+std::string (key)+"\".\n");          \
+        cvm::error ("Error: improper or missing value "                  \
+                   "for \""+std::string (key)+"\".\n", INPUT_ERROR);    \
       value = def_value;                                                \
       if (parse_mode != parse_silent) {                                 \
         cvm::log ("# "+std::string (key)+" = "+                         \
@@ -189,8 +188,8 @@ size_t      colvarparse::dummy_pos = 0;
           if (is >> x)                                                  \
             values[i] = x;                                              \
           else                                                          \
-            cvm::fatal_error ("Error: in parsing \""+                   \
-                              std::string (key)+"\".\n");               \
+            cvm::error ("Error: in parsing \""+                         \
+                         std::string (key)+"\".\n", INPUT_ERROR);       \
         }                                                               \
       }                                                                 \
                                                                         \
@@ -202,8 +201,8 @@ size_t      colvarparse::dummy_pos = 0;
     } else {                                                            \
                                                                         \
       if (b_found_any)                                                  \
-        cvm::fatal_error ("Error: improper or missing values for \""+   \
-                          std::string (key)+"\".\n");                   \
+        cvm::error ("Error: improper or missing values for \""+         \
+                    std::string (key)+"\".\n", INPUT_ERROR);            \
                                                                         \
       for (size_t i = 0; i < values.size(); i++)                        \
         values[i] = def_values[ (i > def_values.size()) ? 0 : i ];      \
@@ -267,7 +266,6 @@ bool colvarparse::get_keyval (std::string const &conf,
               std::string (key)+"\".\n");
 
   if (data.size()) {
-    std::istringstream is (data);
     if ( (data == std::string ("on")) ||
          (data == std::string ("yes")) ||
          (data == std::string ("true")) ) {
@@ -349,7 +347,7 @@ void colvarparse::strip_values (std::string &conf)
 }
 
 
-void colvarparse::check_keywords (std::string &conf, char const *key)
+int colvarparse::check_keywords (std::string &conf, char const *key)
 {
   if (cvm::debug())
     cvm::log ("Configuration string for \""+std::string (key)+
@@ -383,10 +381,17 @@ void colvarparse::check_keywords (std::string &conf, char const *key)
         break;
       }
     }
-    if (!found_keyword)
-      cvm::fatal_error ("Error: keyword \""+uk+"\" is not supported, "
+    if (!found_keyword) {
+      cvm::log ("Error: keyword \""+uk+"\" is not supported, "
                         "or not recognized in this context.\n");
+      cvm::set_error_bits(INPUT_ERROR);
+      return COLVARS_ERROR;
+    }
   }
+  allowed_keywords.clear();
+  data_begin_pos.clear();
+  data_end_pos.clear();
+  return COLVARS_OK;
 }
 
 
@@ -635,9 +640,3 @@ bool colvarparse::brace_check (std::string const &conf,
   else
     return true;
 }
-
-
-// Emacs
-// Local Variables:
-// mode: C++
-// End:
diff --git a/lib/colvars/colvarparse.h b/lib/colvars/colvarparse.h
index d3b3968a79..8ea4ca853c 100644
--- a/lib/colvars/colvarparse.h
+++ b/lib/colvars/colvarparse.h
@@ -1,3 +1,5 @@
+/// -*- c++ -*-
+
 #ifndef COLVARPARSE_H
 #define COLVARPARSE_H
 
@@ -125,7 +127,7 @@ public:
   /// \brief Check that all the keywords within "conf" are in the list
   /// of allowed keywords; this will invoke strip_values() first and
   /// then loop over all words
-  void check_keywords (std::string &conf, char const *key);
+  int check_keywords (std::string &conf, char const *key);
 
 
   /// \brief Return a lowercased copy of the string
@@ -194,8 +196,3 @@ public:
 
 
 #endif
-
-// Emacs
-// Local Variables:
-// mode: C++
-// End:
diff --git a/lib/colvars/colvarproxy.h b/lib/colvars/colvarproxy.h
index c1416f13b7..9cf7ab63e6 100644
--- a/lib/colvars/colvarproxy.h
+++ b/lib/colvars/colvarproxy.h
@@ -1,24 +1,44 @@
+/// -*- c++ -*-
+
 #ifndef COLVARPROXY_H
 #define COLVARPROXY_H
 
 
+#ifndef COLVARPROXY_VERSION
+#define COLVARPROXY_VERSION "2014-09-19"
+#endif
+
 
 #include "colvarmodule.h"
 
+// return values for the frame() routine
+#define COLVARS_NO_SUCH_FRAME -1
+#define COLVARS_NOT_IMPLEMENTED -2
 
-/// \brief Interface class between the collective variables module and
-/// the simulation program
+// forward declaration
+class colvarscript;
+
+/// \brief Interface between the collective variables module and
+/// the simulation or analysis program.
+/// This is the base class: each program is supported by a derived class.
+/// Only pure virtual functions ("= 0") must be reimplemented in a new interface.
 
 class colvarproxy {
 
 public:
 
-  /// Pointer to the instance of colvarmodule
+  /// Pointer to the main object
   colvarmodule *colvars;
 
+  /// Default constructor
+  inline colvarproxy() : script (NULL) {}
+
   /// Default destructor
   virtual inline ~colvarproxy() {}
 
+  /// (Re)initialize member data after construction
+  virtual void setup() {}
+
 
   // **************** SYSTEM-WIDE PHYSICAL QUANTITIES ****************
 
@@ -38,19 +58,38 @@ public:
   /// \brief Pseudo-random number with Gaussian distribution
   virtual cvm::real rand_gaussian (void) = 0;
 
+  /// \brief Get the current frame number
+  virtual int frame() { return COLVARS_NOT_IMPLEMENTED; }
+
+  /// \brief Set the current frame number
+  // return 0 on success, -1 on failure
+  virtual int frame (int) { return COLVARS_NOT_IMPLEMENTED; }
+
 
   // **************** SIMULATION PARAMETERS ****************
 
+
   /// \brief Prefix to be used for input files (restarts, not
   /// configuration)
-  virtual std::string input_prefix() = 0;
+  std::string input_prefix_str, output_prefix_str, restart_output_prefix_str;
+
+  inline std::string input_prefix()
+  {
+    return input_prefix_str;
+  }
 
   /// \brief Prefix to be used for output restart files
-  virtual std::string restart_output_prefix() = 0;
+  inline std::string restart_output_prefix()
+  {
+    return restart_output_prefix_str;
+  }
 
   /// \brief Prefix to be used for output files (final system
   /// configuration)
-  virtual std::string output_prefix() = 0;
+  inline std::string output_prefix()
+  {
+    return output_prefix_str;
+  }
 
   /// \brief Restarts will be fritten each time this number of steps has passed
   virtual size_t restart_frequency() = 0;
@@ -91,13 +130,29 @@ public:
   void select_closest_images (std::vector<cvm::atom_pos> &pos,
                               cvm::atom_pos const &ref_pos);
 
+  // **************** SCRIPTING INTERFACE ****************
 
+  /// Pointer to the scripting interface object
+  /// (does not need to be allocated in a new interface)
+  colvarscript *script;
+
+  /// is a user force script defined?
+  bool force_script_defined;
+
+  /// Do we have a scripting interface?
+  bool have_scripts;
+
+  /// Run a user-defined colvar forces script
+  virtual int run_force_script() {return 0;}
 
   // **************** INPUT/OUTPUT ****************
 
   /// Print a message to the main log
   virtual void log (std::string const &message) = 0;
 
+  /// Print a message to the main log and let the rest of the program handle the error
+  virtual void error (std::string const &message) = 0;
+
   /// Print a message to the main log and exit with error code
   virtual void fatal_error (std::string const &message) = 0;
 
@@ -109,23 +164,22 @@ public:
   /// from "filename" will be appended \param pdb_field (optiona) if
   /// "filename" is a PDB file, use this field to determine which are
   /// the atoms to be set
-  virtual void load_atoms (char const *filename,
+  virtual int load_atoms (char const *filename,
                            std::vector<cvm::atom> &atoms,
-                           std::string const pdb_field,
-                           double const pdb_field_value = 0.0) {}
+                           std::string const &pdb_field,
+                           double const pdb_field_value = 0.0) = 0;
 
   /// \brief Load the coordinates for a group of atoms from a file
   /// (usually a PDB); if "pos" is already allocated, the number of its
   /// elements must match the number of atoms in "filename"
-  virtual void load_coords (char const *filename,
+  virtual int load_coords (char const *filename,
                             std::vector<cvm::atom_pos> &pos,
                             const std::vector<int> &indices,
-                            std::string const pdb_field,
+                            std::string const &pdb_field,
                             double const pdb_field_value = 0.0) = 0;
 
   /// \brief Rename the given file, before overwriting it
-  virtual void backup_file (char const *filename) {}
-
+  virtual int backup_file (char const *filename) {return 0;}
 };
 
 
@@ -133,7 +187,7 @@ inline void colvarproxy::select_closest_images (std::vector<cvm::atom_pos> &pos,
                                                 cvm::atom_pos const &ref_pos)
 {
   for (std::vector<cvm::atom_pos>::iterator pi = pos.begin();
-       pi != pos.end(); pi++) {
+       pi != pos.end(); ++pi) {
     select_closest_image (*pi, ref_pos);
   }
 }
@@ -146,8 +200,3 @@ inline cvm::real colvarproxy::position_dist2 (cvm::atom_pos const &pos1,
 
 #endif
 
-
-// Emacs
-// Local Variables:
-// mode: C++
-// End:
diff --git a/lib/colvars/colvarscript.cpp b/lib/colvars/colvarscript.cpp
new file mode 100644
index 0000000000..ce14cd8a60
--- /dev/null
+++ b/lib/colvars/colvarscript.cpp
@@ -0,0 +1,301 @@
+// -*- c++ -*-
+
+#include <cstdlib>
+#include "colvarscript.h"
+
+
+colvarscript::colvarscript (colvarproxy *p)
+ : proxy (p)
+{
+  colvars = proxy->colvars;
+  proxy_error = 0;
+}
+
+/// Run method based on given arguments
+int colvarscript::run (int argc, char const *argv[]) {
+
+  result = "";
+
+  if (cvm::debug()) {
+    cvm::log ("Called script run with " + cvm::to_str(argc) + " args");
+    for (int i = 0; i < argc; i++) { cvm::log (argv[i]); }
+  }
+
+  if (argc < 2) {
+    result = "usage: "+std::string (argv[0])+" <subcommand> [args...]\n\
+\n\
+Managing the colvars module:\n\
+  configfile <file name>      -- read configuration from a file\n\
+  config <string>             -- read configuration from the given string\n\
+  reset                       -- delete all internal configuration\n\
+  delete                      -- delete this colvars module instance\n\
+  \n\
+Input and output:\n\
+  list                        -- return a list of all variables\n\
+  list biases                 -- return a list of all biases\n\
+  load <file name>            -- load a state file (requires configuration)\n\
+  update                      -- recalculate colvars and biases based\n\
+  printframe                  -- return a summary of the current frame\n\
+  printframelabels            -- return labels to annotate printframe's output\n";
+
+  if (proxy->frame() != COLVARS_NOT_IMPLEMENTED) {
+      result += "\
+  frame                       -- return current frame number\n\
+  frame <new_frame>           -- set frame number\n";
+  }
+
+  result += "\n\
+Accessing collective variables:\n\
+  colvar <name> value         -- return the current value of the colvar <name>\n\
+  colvar <name> update        -- recalculate the colvar <name>\n\
+  colvar <name> delete        -- delete the colvar <name>\n\
+  colvar <name> addforce <F>  -- apply given force on <name>\n\
+\n\
+Accessing biases:\n\
+  bias <name> energy          -- return the current energy of the bias <name>\n\
+  bias <name> update          -- recalculate the bias <name>\n\
+  bias <name> delete          -- delete the bias <name>\n\
+\n\
+";
+    return COLVARSCRIPT_OK;
+  }
+
+  std::string cmd = argv[1];
+
+  if (cmd == "colvar") {
+    return proc_colvar (argc-1, &(argv[1]));
+  }
+
+  if (cmd == "bias") {
+    return proc_bias (argc-1, &(argv[1]));
+  }
+
+  if (cmd == "reset") {
+    /// Delete every child object
+    colvars->reset();
+    return COLVARSCRIPT_OK;
+  }
+
+  if (cmd == "delete") {
+    colvars->reset();
+    // Note: the delete bit may be ignored by some backends
+    // it is mostly useful in VMD
+    colvars->set_error_bits(DELETE_COLVARS);
+    return COLVARSCRIPT_OK;
+  }
+
+  if (cmd == "update") {
+    colvars->calc();
+    return COLVARSCRIPT_OK;
+  }
+
+  if (cmd == "list") {
+    if (argc == 2) {
+      for (std::vector<colvar *>::iterator cvi = colvars->colvars.begin();
+           cvi != colvars->colvars.end();
+           ++cvi) {
+        result += (cvi == colvars->colvars.begin() ? "" : " ") + (*cvi)->name;
+      }
+      return COLVARSCRIPT_OK;
+    } else if (argc == 3 && !strcmp(argv[2], "biases")) {
+      for (std::vector<colvarbias *>::iterator bi = colvars->biases.begin();
+           bi != colvars->biases.end();
+           ++bi) {
+        result += (bi == colvars->biases.begin() ? "" : " ") + (*bi)->name;
+      }
+      return COLVARSCRIPT_OK;
+    } else {
+      result = "Wrong arguments to command \"list\"";
+      return COLVARSCRIPT_ERROR;
+    }
+  }
+
+  /// Parse config from file
+  if (cmd == "configfile") {
+    if (argc < 3) {
+      result = "Missing arguments";
+      return COLVARSCRIPT_ERROR;
+    }
+    if (colvars->config_file (argv[2]) == COLVARS_OK) {
+      return COLVARSCRIPT_OK;
+    } else {
+      return COLVARSCRIPT_ERROR;
+    }
+  }
+
+  /// Parse config from string
+  if (cmd == "config") {
+    if (argc < 3) {
+      result = "Missing arguments";
+      return COLVARSCRIPT_ERROR;
+    }
+    std::string conf = argv[2];
+    if (colvars->config_string (conf) == COLVARS_OK) {
+      return COLVARSCRIPT_OK;
+    } else {
+      return COLVARSCRIPT_ERROR;
+    }
+  }
+
+  /// Load an input state file
+  if (cmd == "load") {
+    if (argc < 3) {
+      result = "Missing arguments";
+      return COLVARSCRIPT_ERROR;
+    }
+    proxy->input_prefix_str = argv[2];
+    if (colvars->setup_input() == COLVARS_OK) {
+      return COLVARSCRIPT_OK;
+    } else {
+      return COLVARSCRIPT_ERROR;
+    }
+  }
+
+  /// TODO Write an output state file? (Useful for testing)
+
+  /// Print the values that would go on colvars.traj
+  if (cmd == "printframelabels") {
+    std::ostringstream os;
+    colvars->write_traj_label (os);
+    result = os.str();
+    return COLVARSCRIPT_OK;
+  }
+  if (cmd == "printframe") {
+    std::ostringstream os;
+    colvars->write_traj (os);
+    result = os.str();
+    return COLVARSCRIPT_OK;
+  }
+
+  if (cmd == "frame") {
+    if (argc == 2) {
+      int f = proxy->frame();
+      if (f >= 0) {
+        result = cvm::to_str (f);
+        return COLVARSCRIPT_OK;
+      } else {
+        result = "Frame number is not available";
+        return COLVARSCRIPT_ERROR;
+      }
+    } else if (argc == 3) {
+      // Failure of this function does not trigger an error, but
+      // returns the plain result to let scripts detect available frames
+      long int f = proxy->frame(strtol(argv[2], NULL, 10));
+      colvars->it = proxy->frame();
+      result = cvm::to_str (f);
+      return COLVARSCRIPT_OK;
+    } else {
+      result = "Wrong arguments to command \"frame\"";
+      return COLVARSCRIPT_ERROR;
+    }
+  }
+
+  result = "Syntax error";
+  return COLVARSCRIPT_ERROR;
+}
+
+
+int colvarscript::proc_colvar (int argc, char const *argv[]) {
+  std::string name = argv[1];
+  colvar *cv = cvm::colvar_by_name (name);
+  if (cv == NULL) {
+    result = "Colvar not found: " + name;
+    return COLVARSCRIPT_ERROR;
+  }
+  if (argc < 3) {
+    result = "Missing parameters";
+    return COLVARSCRIPT_ERROR;
+  }
+  std::string subcmd = argv[2];
+
+  if (subcmd == "value") {
+    result = cvm::to_str(cv->value(), 0, 14);
+    return COLVARSCRIPT_OK;
+  }
+
+  if (subcmd == "update") {
+    // note: this is not sufficient for a newly created colvar
+    // as atom coordinates may not be properly loaded
+    // a full CVM update is required
+    // or otherwise updating atom positions
+    cv->update();
+    result = cvm::to_str(cv->value(), 0, 14);
+    return COLVARSCRIPT_OK;
+  }
+
+  if (subcmd == "delete") {
+    if (cv->biases.size() > 0) {
+      result = "Cannot delete a colvar currently used by biases, delete those biases first";
+      return COLVARSCRIPT_ERROR;
+    }
+    // colvar destructor is tasked with the cleanup
+    delete cv;
+    // TODO this could be done by the destructors
+    colvars->write_traj_label (colvars->cv_traj_os);
+    return COLVARSCRIPT_OK;
+  }
+
+  if (subcmd == "addforce") {
+    if (argc < 4) {
+      result = "Missing parameter: force value";
+      return COLVARSCRIPT_ERROR;
+    }
+    std::string f_str = argv[3];
+    std::istringstream is (f_str);
+    colvarvalue force (cv->type());
+    if (!(is >> force)) {
+      result = "Error parsing force value";
+      return COLVARSCRIPT_ERROR;
+    }
+    cv->add_bias_force(force);
+    result = cvm::to_str(force);
+    return COLVARSCRIPT_OK;
+  }
+
+  result = "Syntax error";
+  return COLVARSCRIPT_ERROR;
+}
+
+
+int colvarscript::proc_bias (int argc, char const *argv[]) {
+  std::string name = argv[1];
+  colvarbias *b = cvm::bias_by_name (name);
+  if (b == NULL) {
+    result = "Bias not found: " + name;
+    return COLVARSCRIPT_ERROR;
+  }
+
+  if (argc < 3) {
+    result = "Missing parameters";
+    return COLVARSCRIPT_ERROR;
+  }
+  std::string subcmd = argv[2];
+
+  if (subcmd == "energy") {
+    result = cvm::to_str(b->get_energy());
+    return COLVARSCRIPT_OK;
+  }
+
+  if (subcmd == "update") {
+    b->update();
+    result = cvm::to_str(b->get_energy());
+    return COLVARSCRIPT_OK;
+  }
+
+  if (subcmd == "delete") {
+    // the bias destructor takes care of the cleanup at cvm level
+    delete b;
+    // TODO this could be done by the destructors
+    colvars->write_traj_label (colvars->cv_traj_os);
+    return COLVARSCRIPT_OK;
+  }
+
+  if (argc >= 4) {
+//    std::string param = argv[3];
+
+    result = "Syntax error";
+    return COLVARSCRIPT_ERROR;
+  }
+  result = "Syntax error";
+  return COLVARSCRIPT_ERROR;
+}
diff --git a/lib/colvars/colvarscript.h b/lib/colvars/colvarscript.h
new file mode 100644
index 0000000000..5b768cf32c
--- /dev/null
+++ b/lib/colvars/colvarscript.h
@@ -0,0 +1,49 @@
+/// -*- c++ -*-
+
+#ifndef COLVARSCRIPT_H
+#define COLVARSCRIPT_H
+
+#include <string>
+#include "colvarmodule.h"
+#include "colvarvalue.h"
+#include "colvar.h"
+#include "colvarbias.h"
+#include "colvarproxy.h"
+
+#define COLVARSCRIPT_ERROR -1
+#define COLVARSCRIPT_OK 0
+
+class colvarscript  {
+
+private:
+  colvarproxy *proxy;
+  colvarmodule *colvars;
+
+  inline colvarscript() {} // no-argument construction forbidden
+
+public:
+
+  friend class colvarproxy;
+
+  colvarscript(colvarproxy * p);
+  inline ~colvarscript() {}
+
+  /// If an error is caught by the proxy through fatal_error(), this is set to COLVARSCRIPT_ERROR
+  int proxy_error;
+
+  /// If an error is returned by one of the methods, it should set this to the error message
+  std::string result;
+
+  /// Run script command with given positional arguments
+  int run (int argc, char const *argv[]);
+
+  /// Run subcommands on colvar
+  int proc_colvar (int argc, char const *argv[]);
+
+  /// Run subcommands on bias
+  int proc_bias (int argc, char const *argv[]);
+
+};
+
+
+#endif
diff --git a/lib/colvars/colvartypes.cpp b/lib/colvars/colvartypes.cpp
new file mode 100644
index 0000000000..a0018c6670
--- /dev/null
+++ b/lib/colvars/colvartypes.cpp
@@ -0,0 +1,613 @@
+#include "colvarmodule.h"
+#include "colvartypes.h"
+#include "colvarparse.h"
+
+
+std::ostream & operator << (std::ostream &os, colvarmodule::rvector const &v)
+{
+  std::streamsize const w = os.width();
+  std::streamsize const p = os.precision();
+
+  os.width (2);
+  os << "( ";
+  os.width (w); os.precision (p);
+  os << v.x << " , ";
+  os.width (w); os.precision (p);
+  os << v.y << " , ";
+  os.width (w); os.precision (p);
+  os << v.z << " )";
+  return os;
+}
+
+
+std::istream & operator >> (std::istream &is, colvarmodule::rvector &v)
+{
+  size_t const start_pos = is.tellg();
+  char sep;
+  if ( !(is >> sep) || !(sep == '(') ||
+       !(is >> v.x) || !(is >> sep)  || !(sep == ',') ||
+       !(is >> v.y) || !(is >> sep)  || !(sep == ',') ||
+       !(is >> v.z) || !(is >> sep)  || !(sep == ')') ) {
+    is.clear();
+    is.seekg (start_pos, std::ios::beg);
+    is.setstate (std::ios::failbit);
+    return is;
+  }
+  return is;
+}
+
+
+
+std::ostream & operator << (std::ostream &os, colvarmodule::quaternion const &q)
+{
+  std::streamsize const w = os.width();
+  std::streamsize const p = os.precision();
+
+  os.width (2);
+  os << "( ";
+  os.width (w); os.precision (p);
+  os << q.q0 << " , ";
+  os.width (w); os.precision (p);
+  os << q.q1 << " , ";
+  os.width (w); os.precision (p);
+  os << q.q2 << " , ";
+  os.width (w); os.precision (p);
+  os << q.q3 << " )";
+  return os;
+}
+
+
+std::istream & operator >> (std::istream &is, colvarmodule::quaternion &q)
+{
+  size_t const start_pos = is.tellg();
+
+  std::string euler ("");
+
+  if ( (is >> euler) && (colvarparse::to_lower_cppstr (euler) ==
+                         std::string ("euler")) ) {
+
+    // parse the Euler angles
+
+    char sep;
+    cvm::real phi, theta, psi;
+    if ( !(is >> sep)   || !(sep == '(') ||
+         !(is >> phi)   || !(is >> sep)  || !(sep == ',') ||
+         !(is >> theta) || !(is >> sep)  || !(sep == ',') ||
+         !(is >> psi)   || !(is >> sep)  || !(sep == ')') ) {
+      is.clear();
+      is.seekg (start_pos, std::ios::beg);
+      is.setstate (std::ios::failbit);
+      return is;
+    }
+
+    q = colvarmodule::quaternion (phi, theta, psi);
+
+  } else {
+
+    // parse the quaternion components
+
+    is.seekg (start_pos, std::ios::beg);
+    char sep;
+    if ( !(is >> sep)  || !(sep == '(') ||
+         !(is >> q.q0) || !(is >> sep)  || !(sep == ',') ||
+         !(is >> q.q1) || !(is >> sep)  || !(sep == ',') ||
+         !(is >> q.q2) || !(is >> sep)  || !(sep == ',') ||
+         !(is >> q.q3) || !(is >> sep)  || !(sep == ')') ) {
+      is.clear();
+      is.seekg (start_pos, std::ios::beg);
+      is.setstate (std::ios::failbit);
+      return is;
+    }
+  }
+
+  return is;
+}
+
+
+cvm::quaternion
+cvm::quaternion::position_derivative_inner (cvm::rvector const &pos,
+                                            cvm::rvector const &vec) const
+{
+  cvm::quaternion result (0.0, 0.0, 0.0, 0.0);
+
+
+  result.q0 =   2.0 * pos.x * q0 * vec.x
+               +2.0 * pos.y * q0 * vec.y
+               +2.0 * pos.z * q0 * vec.z
+
+               -2.0 * pos.y * q3 * vec.x
+               +2.0 * pos.z * q2 * vec.x
+
+               +2.0 * pos.x * q3 * vec.y
+               -2.0 * pos.z * q1 * vec.y
+
+               -2.0 * pos.x * q2 * vec.z
+               +2.0 * pos.y * q1 * vec.z;
+
+
+  result.q1 =  +2.0 * pos.x * q1 * vec.x
+               -2.0 * pos.y * q1 * vec.y
+               -2.0 * pos.z * q1 * vec.z
+
+               +2.0 * pos.y * q2 * vec.x
+               +2.0 * pos.z * q3 * vec.x
+
+               +2.0 * pos.x * q2 * vec.y
+               -2.0 * pos.z * q0 * vec.y
+
+               +2.0 * pos.x * q3 * vec.z
+               +2.0 * pos.y * q0 * vec.z;
+
+
+  result.q2 =  -2.0 * pos.x * q2 * vec.x
+               +2.0 * pos.y * q2 * vec.y
+               -2.0 * pos.z * q2 * vec.z
+
+               +2.0 * pos.y * q1 * vec.x
+               +2.0 * pos.z * q0 * vec.x
+
+               +2.0 * pos.x * q1 * vec.y
+               +2.0 * pos.z * q3 * vec.y
+
+               -2.0 * pos.x * q0 * vec.z
+               +2.0 * pos.y * q3 * vec.z;
+
+
+  result.q3 =  -2.0 * pos.x * q3 * vec.x
+               -2.0 * pos.y * q3 * vec.y
+               +2.0 * pos.z * q3 * vec.z
+
+               -2.0 * pos.y * q0 * vec.x
+               +2.0 * pos.z * q1 * vec.x
+
+               +2.0 * pos.x * q0 * vec.y
+               +2.0 * pos.z * q2 * vec.y
+
+               +2.0 * pos.x * q1 * vec.z
+               +2.0 * pos.y * q2 * vec.z;
+
+  return result;
+}
+
+
+
+
+
+
+// Calculate the optimal rotation between two groups, and implement it
+// as a quaternion.  Uses the method documented in: Coutsias EA,
+// Seok C, Dill KA.  Using quaternions to calculate RMSD.  J Comput
+// Chem. 25(15):1849-57 (2004) DOI: 10.1002/jcc.20110 PubMed: 15376254
+
+void colvarmodule::rotation::build_matrix (std::vector<cvm::atom_pos> const &pos1,
+                                           std::vector<cvm::atom_pos> const &pos2,
+                                           matrix2d<cvm::real, 4, 4>        &S)
+{
+  cvm::rmatrix C;
+
+  // build the correlation matrix
+  C.reset();
+  for (size_t i = 0; i < pos1.size(); i++) {
+    C.xx() += pos1[i].x * pos2[i].x;
+    C.xy() += pos1[i].x * pos2[i].y;
+    C.xz() += pos1[i].x * pos2[i].z;
+    C.yx() += pos1[i].y * pos2[i].x;
+    C.yy() += pos1[i].y * pos2[i].y;
+    C.yz() += pos1[i].y * pos2[i].z;
+    C.zx() += pos1[i].z * pos2[i].x;
+    C.zy() += pos1[i].z * pos2[i].y;
+    C.zz() += pos1[i].z * pos2[i].z;
+  }
+
+  // build the "overlap" matrix, whose eigenvectors are stationary
+  // points of the RMSD in the space of rotations
+  S[0][0] =    C.xx() + C.yy() + C.zz();
+  S[1][0] =    C.yz() - C.zy();
+  S[0][1] = S[1][0];
+  S[2][0] =  - C.xz() + C.zx() ;
+  S[0][2] = S[2][0];
+  S[3][0] =    C.xy() - C.yx();
+  S[0][3] = S[3][0];
+  S[1][1] =    C.xx() - C.yy() - C.zz();
+  S[2][1] =    C.xy() + C.yx();
+  S[1][2] = S[2][1];
+  S[3][1] =    C.xz() + C.zx();
+  S[1][3] = S[3][1];
+  S[2][2] = - C.xx() + C.yy() - C.zz();
+  S[3][2] =   C.yz() + C.zy();
+  S[2][3] = S[3][2];
+  S[3][3] = - C.xx() - C.yy() + C.zz();
+
+  //   if (cvm::debug()) {
+  //     for (size_t i = 0; i < 4; i++) {
+  //       std::string line ("");
+  //       for (size_t j = 0; j < 4; j++) {
+  //         line += std::string (" S["+cvm::to_str (i)+
+  //                              "]["+cvm::to_str (j)+"] ="+cvm::to_str (S[i][j]));
+  //       }
+  //       cvm::log (line+"\n");
+  //     }
+  //   }
+}
+
+
+void colvarmodule::rotation::diagonalize_matrix (matrix2d<cvm::real, 4, 4> &S,
+                                                 cvm::real                  S_eigval[4],
+                                                 matrix2d<cvm::real, 4, 4> &S_eigvec)
+{
+  // diagonalize
+  int jac_nrot = 0;
+  jacobi (S, S_eigval, S_eigvec, &jac_nrot);
+  eigsrt (S_eigval, S_eigvec);
+  // jacobi saves eigenvectors by columns
+  transpose (S_eigvec);
+
+  // normalize eigenvectors
+  for (size_t ie = 0; ie < 4; ie++) {
+    cvm::real norm2 = 0.0;
+    size_t i;
+    for (i = 0; i < 4; i++) norm2 += std::pow (S_eigvec[ie][i], int (2));
+    cvm::real const norm = std::sqrt (norm2);
+    for (i = 0; i < 4; i++) S_eigvec[ie][i] /= norm;
+  }
+}
+
+
+// Calculate the rotation, plus its derivatives
+
+void colvarmodule::rotation::calc_optimal_rotation
+(std::vector<cvm::atom_pos> const &pos1,
+ std::vector<cvm::atom_pos> const &pos2)
+{
+  matrix2d<cvm::real, 4, 4> S;
+  matrix2d<cvm::real, 4, 4> S_backup;
+  cvm::real                 S_eigval[4];
+  matrix2d<cvm::real, 4, 4> S_eigvec;
+
+//   if (cvm::debug()) {
+//     cvm::atom_pos cog1 (0.0, 0.0, 0.0);
+//     for (size_t i = 0; i < pos1.size(); i++) {
+//       cog1 += pos1[i];
+//     }
+//     cog1 /= cvm::real (pos1.size());
+//     cvm::atom_pos cog2 (0.0, 0.0, 0.0);
+//     for (size_t i = 0; i < pos2.size(); i++) {
+//       cog2 += pos2[i];
+//     }
+//     cog2 /= cvm::real (pos1.size());
+//     cvm::log ("calc_optimal_rotation: centers of geometry are: "+
+//               cvm::to_str (cog1, cvm::cv_width, cvm::cv_prec)+
+//               " and "+cvm::to_str (cog2, cvm::cv_width, cvm::cv_prec)+".\n");
+//   }
+
+  build_matrix (pos1, pos2, S);
+  S_backup = S;
+
+  if (cvm::debug()) {
+    if (b_debug_gradients) {
+      cvm::log ("S     = "+cvm::to_str (cvm::to_str (S_backup), cvm::cv_width, cvm::cv_prec)+"\n");
+    }
+  }
+
+  diagonalize_matrix (S, S_eigval, S_eigvec);
+
+  // eigenvalues and eigenvectors
+  cvm::real const &L0 = S_eigval[0];
+  cvm::real const &L1 = S_eigval[1];
+  cvm::real const &L2 = S_eigval[2];
+  cvm::real const &L3 = S_eigval[3];
+  cvm::real const *Q0 = S_eigvec[0];
+  cvm::real const *Q1 = S_eigvec[1];
+  cvm::real const *Q2 = S_eigvec[2];
+  cvm::real const *Q3 = S_eigvec[3];
+
+  lambda = L0;
+  q = cvm::quaternion (Q0);
+
+  if (q_old.norm2() > 0.0) {
+    q.match (q_old);
+    if (q_old.inner (q) < (1.0 - crossing_threshold)) {
+      cvm::log ("Warning: one molecular orientation has changed by more than "+
+                cvm::to_str (crossing_threshold)+": discontinuous rotation ?\n");
+    }
+  }
+  q_old = q;
+
+  if (cvm::debug()) {
+    if (b_debug_gradients) {
+      cvm::log ("L0 = "+cvm::to_str (L0, cvm::cv_width, cvm::cv_prec)+
+                ", Q0 = "+cvm::to_str (cvm::quaternion (Q0), cvm::cv_width, cvm::cv_prec)+
+                ", Q0*Q0 = "+cvm::to_str (cvm::quaternion (Q0).inner (cvm::quaternion (Q0)), cvm::cv_width, cvm::cv_prec)+
+                "\n");
+      cvm::log ("L1 = "+cvm::to_str (L1, cvm::cv_width, cvm::cv_prec)+
+                ", Q1 = "+cvm::to_str (cvm::quaternion (Q1), cvm::cv_width, cvm::cv_prec)+
+                ", Q0*Q1 = "+cvm::to_str (cvm::quaternion (Q0).inner (cvm::quaternion (Q1)), cvm::cv_width, cvm::cv_prec)+
+                "\n");
+      cvm::log ("L2 = "+cvm::to_str (L2, cvm::cv_width, cvm::cv_prec)+
+                ", Q2 = "+cvm::to_str (cvm::quaternion (Q2), cvm::cv_width, cvm::cv_prec)+
+                ", Q0*Q2 = "+cvm::to_str (cvm::quaternion (Q0).inner (cvm::quaternion (Q2)), cvm::cv_width, cvm::cv_prec)+
+                "\n");
+      cvm::log ("L3 = "+cvm::to_str (L3, cvm::cv_width, cvm::cv_prec)+
+                ", Q3 = "+cvm::to_str (cvm::quaternion (Q3), cvm::cv_width, cvm::cv_prec)+
+                ", Q0*Q3 = "+cvm::to_str (cvm::quaternion (Q0).inner (cvm::quaternion (Q3)), cvm::cv_width, cvm::cv_prec)+
+                "\n");
+    }
+  }
+
+  // calculate derivatives of L0 and Q0 with respect to each atom in
+  // either group; note: if dS_1 is a null vector, nothing will be
+  // calculated
+  size_t ia;
+  for (ia = 0; ia < dS_1.size(); ia++) {
+
+    cvm::real const &a2x = pos2[ia].x;
+    cvm::real const &a2y = pos2[ia].y;
+    cvm::real const &a2z = pos2[ia].z;
+
+    matrix2d<cvm::rvector, 4, 4>    &ds_1 =  dS_1[ia];
+
+    // derivative of the S matrix
+    ds_1.reset();
+    ds_1[0][0] = cvm::rvector ( a2x,  a2y,  a2z);
+    ds_1[1][0] = cvm::rvector ( 0.0,  a2z, -a2y);
+    ds_1[0][1] = ds_1[1][0];
+    ds_1[2][0] = cvm::rvector (-a2z,  0.0,  a2x);
+    ds_1[0][2] = ds_1[2][0];
+    ds_1[3][0] = cvm::rvector ( a2y, -a2x,  0.0);
+    ds_1[0][3] = ds_1[3][0];
+    ds_1[1][1] = cvm::rvector ( a2x, -a2y, -a2z);
+    ds_1[2][1] = cvm::rvector ( a2y,  a2x,  0.0);
+    ds_1[1][2] = ds_1[2][1];
+    ds_1[3][1] = cvm::rvector ( a2z,  0.0,  a2x);
+    ds_1[1][3] = ds_1[3][1];
+    ds_1[2][2] = cvm::rvector (-a2x,  a2y, -a2z);
+    ds_1[3][2] = cvm::rvector ( 0.0,  a2z,  a2y);
+    ds_1[2][3] = ds_1[3][2];
+    ds_1[3][3] = cvm::rvector (-a2x, -a2y,  a2z);
+
+    cvm::rvector              &dl0_1 = dL0_1[ia];
+    vector1d<cvm::rvector, 4> &dq0_1 = dQ0_1[ia];
+
+    // matrix multiplications; derivatives of L_0 and Q_0 are
+    // calculated using Hellmann-Feynman theorem (i.e. exploiting the
+    // fact that the eigenvectors Q_i form an orthonormal basis)
+
+    dl0_1.reset();
+    for (size_t i = 0; i < 4; i++) {
+      for (size_t j = 0; j < 4; j++) {
+        dl0_1 += Q0[i] * ds_1[i][j] * Q0[j];
+      }
+    }
+
+    dq0_1.reset();
+    for (size_t p = 0; p < 4; p++) {
+      for (size_t i = 0; i < 4; i++) {
+        for (size_t j = 0; j < 4; j++) {
+          dq0_1[p] +=
+            (Q1[i] * ds_1[i][j] * Q0[j]) / (L0-L1) * Q1[p] +
+            (Q2[i] * ds_1[i][j] * Q0[j]) / (L0-L2) * Q2[p] +
+            (Q3[i] * ds_1[i][j] * Q0[j]) / (L0-L3) * Q3[p];
+        }
+      }
+    }
+  }
+
+  // do the same for the second group
+  for (ia = 0; ia < dS_2.size(); ia++) {
+
+    cvm::real const &a1x = pos1[ia].x;
+    cvm::real const &a1y = pos1[ia].y;
+    cvm::real const &a1z = pos1[ia].z;
+
+    matrix2d<cvm::rvector, 4, 4> &ds_2 =  dS_2[ia];
+
+    ds_2.reset();
+    ds_2[0][0] = cvm::rvector ( a1x,  a1y,  a1z);
+    ds_2[1][0] = cvm::rvector ( 0.0, -a1z,  a1y);
+    ds_2[0][1] = ds_2[1][0];
+    ds_2[2][0] = cvm::rvector ( a1z,  0.0, -a1x);
+    ds_2[0][2] = ds_2[2][0];
+    ds_2[3][0] = cvm::rvector (-a1y,  a1x,  0.0);
+    ds_2[0][3] = ds_2[3][0];
+    ds_2[1][1] = cvm::rvector ( a1x, -a1y, -a1z);
+    ds_2[2][1] = cvm::rvector ( a1y,  a1x,  0.0);
+    ds_2[1][2] = ds_2[2][1];
+    ds_2[3][1] = cvm::rvector ( a1z,  0.0,  a1x);
+    ds_2[1][3] = ds_2[3][1];
+    ds_2[2][2] = cvm::rvector (-a1x,  a1y, -a1z);
+    ds_2[3][2] = cvm::rvector ( 0.0,  a1z,  a1y);
+    ds_2[2][3] = ds_2[3][2];
+    ds_2[3][3] = cvm::rvector (-a1x, -a1y,  a1z);
+
+    cvm::rvector              &dl0_2 = dL0_2[ia];
+    vector1d<cvm::rvector, 4> &dq0_2 = dQ0_2[ia];
+
+    dl0_2.reset();
+    for (size_t i = 0; i < 4; i++) {
+      for (size_t j = 0; j < 4; j++) {
+        dl0_2 += Q0[i] * ds_2[i][j] * Q0[j];
+      }
+    }
+
+    dq0_2.reset();
+    for (size_t p = 0; p < 4; p++) {
+      for (size_t i = 0; i < 4; i++) {
+        for (size_t j = 0; j < 4; j++) {
+          dq0_2[p] +=
+            (Q1[i] * ds_2[i][j] * Q0[j]) / (L0-L1) * Q1[p] +
+            (Q2[i] * ds_2[i][j] * Q0[j]) / (L0-L2) * Q2[p] +
+            (Q3[i] * ds_2[i][j] * Q0[j]) / (L0-L3) * Q3[p];
+        }
+      }
+    }
+
+    if (cvm::debug()) {
+
+      if (b_debug_gradients) {
+
+      matrix2d<cvm::real, 4, 4> S_new;
+      cvm::real                 S_new_eigval[4];
+      matrix2d<cvm::real, 4, 4> S_new_eigvec;
+
+        // make an infitesimal move along each cartesian coordinate of
+        // this atom, and solve again the eigenvector problem
+        for (size_t comp = 0; comp < 3; comp++) {
+
+          S_new = S_backup;
+          // diagonalize the new overlap matrix
+          for (size_t i = 0; i < 4; i++) {
+            for (size_t j = 0; j < 4; j++) {
+              S_new[i][j] +=
+                colvarmodule::debug_gradients_step_size * ds_2[i][j][comp];
+            }
+          }
+
+//           cvm::log ("S_new = "+cvm::to_str (cvm::to_str (S_new), cvm::cv_width, cvm::cv_prec)+"\n");
+
+          diagonalize_matrix (S_new, S_new_eigval, S_new_eigvec);
+
+          cvm::real const &L0_new = S_new_eigval[0];
+          cvm::real const *Q0_new = S_new_eigvec[0];
+
+          cvm::real const DL0 = (dl0_2[comp]) * colvarmodule::debug_gradients_step_size;
+          cvm::quaternion const q0 (Q0);
+          cvm::quaternion const DQ0 (dq0_2[0][comp] * colvarmodule::debug_gradients_step_size,
+                                     dq0_2[1][comp] * colvarmodule::debug_gradients_step_size,
+                                     dq0_2[2][comp] * colvarmodule::debug_gradients_step_size,
+                                     dq0_2[3][comp] * colvarmodule::debug_gradients_step_size);
+
+          cvm::log (  "|(l_0+dl_0) - l_0^new|/l_0 = "+
+                      cvm::to_str (std::fabs (L0+DL0 - L0_new)/L0, cvm::cv_width, cvm::cv_prec)+
+                      ", |(q_0+dq_0) - q_0^new| = "+
+                      cvm::to_str ((Q0+DQ0 - Q0_new).norm(), cvm::cv_width, cvm::cv_prec)+
+                      "\n");
+        }
+      }
+    }
+  }
+}
+
+
+
+// Numerical Recipes routine for diagonalization
+
+#define ROTATE(a,i,j,k,l) g=a[i][j]; \
+  h=a[k][l];                \
+  a[i][j]=g-s*(h+g*tau);    \
+  a[k][l]=h+s*(g-h*tau);
+#define n 4
+
+void jacobi(cvm::real **a, cvm::real d[], cvm::real **v, int *nrot)
+{
+  int j,iq,ip,i;
+  cvm::real tresh,theta,tau,t,sm,s,h,g,c;
+
+  std::vector<cvm::real> b (n, 0.0);
+  std::vector<cvm::real> z (n, 0.0);
+
+  for (ip=0;ip<n;ip++) {
+    for (iq=0;iq<n;iq++) v[ip][iq]=0.0;
+    v[ip][ip]=1.0;
+  }
+  for (ip=0;ip<n;ip++) {
+    b[ip]=d[ip]=a[ip][ip];
+    z[ip]=0.0;
+  }
+  *nrot=0;
+  for (i=0;i<=50;i++) {
+    sm=0.0;
+    for (ip=0;ip<n-1;ip++) {
+      for (iq=ip+1;iq<n;iq++)
+        sm += std::fabs(a[ip][iq]);
+    }
+    if (sm == 0.0) {
+      return;
+    }
+    if (i < 4)
+      tresh=0.2*sm/(n*n);
+    else
+      tresh=0.0;
+    for (ip=0;ip<n-1;ip++) {
+      for (iq=ip+1;iq<n;iq++) {
+        g=100.0*std::fabs(a[ip][iq]);
+        if (i > 4 && (cvm::real)(std::fabs(d[ip])+g) == (cvm::real)std::fabs(d[ip])
+            && (cvm::real)(std::fabs(d[iq])+g) == (cvm::real)std::fabs(d[iq]))
+          a[ip][iq]=0.0;
+        else if (std::fabs(a[ip][iq]) > tresh) {
+          h=d[iq]-d[ip];
+          if ((cvm::real)(std::fabs(h)+g) == (cvm::real)std::fabs(h))
+            t=(a[ip][iq])/h;
+          else {
+            theta=0.5*h/(a[ip][iq]);
+            t=1.0/(std::fabs(theta)+std::sqrt(1.0+theta*theta));
+            if (theta < 0.0) t = -t;
+          }
+          c=1.0/std::sqrt(1+t*t);
+          s=t*c;
+          tau=s/(1.0+c);
+          h=t*a[ip][iq];
+          z[ip] -= h;
+          z[iq] += h;
+          d[ip] -= h;
+          d[iq] += h;
+          a[ip][iq]=0.0;
+          for (j=0;j<=ip-1;j++) {
+            ROTATE(a,j,ip,j,iq)
+              }
+          for (j=ip+1;j<=iq-1;j++) {
+            ROTATE(a,ip,j,j,iq)
+              }
+          for (j=iq+1;j<n;j++) {
+            ROTATE(a,ip,j,iq,j)
+              }
+          for (j=0;j<n;j++) {
+            ROTATE(v,j,ip,j,iq)
+              }
+          ++(*nrot);
+        }
+      }
+    }
+    for (ip=0;ip<n;ip++) {
+      b[ip] += z[ip];
+      d[ip]=b[ip];
+      z[ip]=0.0;
+    }
+  }
+  cvm::error ("Too many iterations in routine jacobi.\n");
+}
+
+void eigsrt(cvm::real d[], cvm::real **v)
+{
+  int k,j,i;
+  cvm::real p;
+
+  for (i=0;i<n;i++) {
+    p=d[k=i];
+    for (j=i+1;j<n;j++)
+      if (d[j] >= p) p=d[k=j];
+    if (k != i) {
+      d[k]=d[i];
+      d[i]=p;
+      for (j=0;j<n;j++) {
+        p=v[j][i];
+        v[j][i]=v[j][k];
+        v[j][k]=p;
+      }
+    }
+  }
+}
+
+void transpose(cvm::real **v)
+{
+  cvm::real p;
+  for (int i=0;i<n;i++) {
+    for (int j=i+1;j<n;j++) {
+      p=v[i][j];
+      v[i][j]=v[j][i];
+      v[j][i]=p;
+    }
+  }
+}
+
+#undef n
+#undef ROTATE
diff --git a/lib/colvars/colvartypes.h b/lib/colvars/colvartypes.h
index 011f22cbdf..0d97740622 100644
--- a/lib/colvars/colvartypes.h
+++ b/lib/colvars/colvartypes.h
@@ -1,3 +1,5 @@
+/// -*- c++ -*-
+
 #ifndef COLVARTYPES_H
 #define COLVARTYPES_H
 
@@ -35,7 +37,7 @@ public:
   {}
 
   /// \brief Set all components to a scalar value
-  inline void set (cvm::real const value = 0.0) {
+  inline void set (cvm::real const &value = 0.0) {
     x = y = z = value;
   }
 
@@ -539,13 +541,13 @@ inline cvm::rvector operator * (cvm::rmatrix const &m,
 
 
 /// Numerical recipes diagonalization
-void jacobi (cvm::real **a, int n, cvm::real d[], cvm::real **v, int *nrot);
+void jacobi (cvm::real **a, cvm::real d[], cvm::real **v, int *nrot);
 
 /// Eigenvector sort
-void eigsrt (cvm::real d[], cvm::real **v, int n);
+void eigsrt (cvm::real d[], cvm::real **v);
 
 /// Transpose the matrix
-void transpose (cvm::real **v, int n);
+void transpose (cvm::real **v);
 
 
 
@@ -603,7 +605,7 @@ public:
   }
 
   /// \brief Set all components to a scalar
-  inline void set (cvm::real const value = 0.0)
+  inline void set (cvm::real const &value = 0.0)
   {
     q0 = q1 = q2 = q3 = value;
   }
@@ -645,7 +647,7 @@ public:
     case 3:
       return this->q3;
     default:
-      cvm::fatal_error ("Error: incorrect quaternion component.\n");
+      cvm::error ("Error: incorrect quaternion component.\n");
       return q0;
     }
   }
@@ -662,9 +664,9 @@ public:
     case 3:
       return this->q3;
     default:
-      cvm::fatal_error ("Error: trying to access a quaternion "
-                        "component which is not between 0 and 3.\n");
-      return this->q0;
+      cvm::error ("Error: trying to access a quaternion "
+                 "component which is not between 0 and 3.\n");
+      return 0.0;
     }
   }
 
@@ -943,9 +945,9 @@ public:
 
   /// Constructor after a quaternion
   inline rotation (cvm::quaternion const &qi)
-    : b_debug_gradients (false)
+    : q (qi),
+      b_debug_gradients (false)
   {
-    q = qi;
   }
 
   /// Constructor after an axis of rotation and an angle (in radians)
@@ -1091,8 +1093,3 @@ protected:
 
 
 #endif
-
-// Emacs
-// Local Variables:
-// mode: C++
-// End:
diff --git a/lib/colvars/colvarvalue.cpp b/lib/colvars/colvarvalue.cpp
index 18a3bd00c5..ef1b8bea31 100644
--- a/lib/colvars/colvarvalue.cpp
+++ b/lib/colvars/colvarvalue.cpp
@@ -1,3 +1,5 @@
+/// -*- c++ -*-
+
 #include <vector>
 
 #include "colvarmodule.h"
@@ -18,14 +20,14 @@ size_t const      colvarvalue::dof_num[  colvarvalue::type_quaternion+1] =
 
 void colvarvalue::undef_op() const
 {
-  cvm::fatal_error ("Error: Undefined operation on a colvar of type \""+
+  cvm::error ("Error: Undefined operation on a colvar of type \""+
                     colvarvalue::type_desc[this->value_type]+"\".\n");
 }
 
 void colvarvalue::error_rside
 (colvarvalue::Type const &vt) const
 {
-  cvm::fatal_error ("Trying to assign a colvar value with type \""+
+  cvm::error ("Trying to assign a colvar value with type \""+
                     type_desc[this->value_type]+"\" to one with type \""+
                     type_desc[vt]+"\".\n");
 }
@@ -33,7 +35,7 @@ void colvarvalue::error_rside
 void colvarvalue::error_lside
 (colvarvalue::Type const &vt) const
 {
-  cvm::fatal_error ("Trying to use a colvar value with type \""+
+  cvm::error ("Trying to use a colvar value with type \""+
                     type_desc[vt]+"\" as one of type \""+
                     type_desc[this->value_type]+"\".\n");
 }
@@ -120,8 +122,9 @@ void colvarvalue::p2leg_opt (colvarvalue const                        &x,
 
   switch (x.value_type) {
   case colvarvalue::type_scalar:
-    cvm::fatal_error ("Error: cannot calculate Legendre polynomials "
+    cvm::error ("Error: cannot calculate Legendre polynomials "
                       "for scalar variables.\n");
+    return;
     break;
   case colvarvalue::type_vector:
     while (xvi != xv_end) {
@@ -162,7 +165,7 @@ void colvarvalue::p2leg_opt (colvarvalue const                        &x,
 
   switch (x.value_type) {
   case colvarvalue::type_scalar:
-    cvm::fatal_error ("Error: cannot calculate Legendre polynomials "
+    cvm::error ("Error: cannot calculate Legendre polynomials "
                       "for scalar variables.\n");
     break;
   case colvarvalue::type_vector:
@@ -219,8 +222,9 @@ std::ostream & operator << (std::ostream &os, std::vector<colvarvalue> const &v)
 std::istream & operator >> (std::istream &is, colvarvalue &x)
 {
   if (x.type() == colvarvalue::type_notset) {
-    cvm::fatal_error ("Trying to read from a stream a colvarvalue, "
-                      "which has not yet been assigned a data type.\n");
+    cvm::error ("Trying to read from a stream a colvarvalue, "
+                "which has not yet been assigned a data type.\n");
+    return is;
   }
 
   switch (x.type()) {
diff --git a/lib/colvars/colvarvalue.h b/lib/colvars/colvarvalue.h
index e262e7febe..bca8a9611f 100644
--- a/lib/colvars/colvarvalue.h
+++ b/lib/colvars/colvarvalue.h
@@ -1,3 +1,5 @@
+/// -*- c++ -*-
+
 #ifndef COLVARVALUE_H
 #define COLVARVALUE_H
 
@@ -695,33 +697,20 @@ inline void colvarvalue::check_types (colvarvalue const &x1,
                                       colvarvalue const &x2)
 {
   if (x1.value_type != x2.value_type) {
-    cvm::log ("x1 type = "+cvm::to_str (x1.value_type)+
-              ", x2 type = "+cvm::to_str (x2.value_type)+"\n");
-    cvm::fatal_error ("Performing an operation between two colvar "
-                      "values with different types, \""+
-                      colvarvalue::type_desc[x1.value_type]+
-                      "\" and \""+
-                      colvarvalue::type_desc[x2.value_type]+
-                      "\".\n");
+    cvm::error ("Performing an operation between two colvar "
+                "values with different types, \""+
+                colvarvalue::type_desc[x1.value_type]+
+                "\" and \""+
+                colvarvalue::type_desc[x2.value_type]+
+                "\".\n");
   }
 }
 
 
-
-
 std::ostream & operator << (std::ostream &os, colvarvalue const &x);
 std::ostream & operator << (std::ostream &os, std::vector<colvarvalue> const &v);
 
 std::istream & operator >> (std::istream &is, colvarvalue &x);
 
 
-
-
-
 #endif
-
-
-// Emacs
-// Local Variables:
-// mode: C++
-// End:
diff --git a/src/USER-COLVARS/colvarproxy_lammps.cpp b/src/USER-COLVARS/colvarproxy_lammps.cpp
index b089a73ca4..1955b13ec5 100644
--- a/src/USER-COLVARS/colvarproxy_lammps.cpp
+++ b/src/USER-COLVARS/colvarproxy_lammps.cpp
@@ -32,7 +32,7 @@
 // local helper functions
 
 // safely move filename to filename.extension
-static void my_backup_file(const char *filename, const char *extension)
+static int my_backup_file(const char *filename, const char *extension)
 {
   struct stat sbuf;
   if (stat(filename, &sbuf) == 0) {
@@ -74,6 +74,10 @@ colvarproxy_lammps::colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp,
   do_exit=false;
   restart_every=0;
 
+  // User-scripted forces are not available in LAMMPS
+  force_script_defined = false;
+  have_scripts = false;
+
   // set input restart name and strip the extension, if present
   input_prefix_str = std::string(inp_name ? inp_name : "");
   if (input_prefix_str.rfind(".colvars.state") != std::string::npos)
@@ -85,6 +89,12 @@ colvarproxy_lammps::colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp,
   // not so for restarts
   restart_prefix_str = std::string("rest");
 
+  // check if it is possible to save output configuration
+  if ((!output_prefix_str.size()) && (!restart_output_prefix_str.size())) {
+    fatal_error ("Error: neither the final output state file or "
+                 "the output restart file could be defined, exiting.\n");
+  }
+
   // try to extract a restart prefix from a potential restart command.
   LAMMPS_NS::Output *outp = _lmp->output;
   if ((outp->restart_every_single > 0) && (outp->restart1 != 0)) {
@@ -101,7 +111,12 @@ colvarproxy_lammps::colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp,
 void colvarproxy_lammps::init(const char *conf_file)
 {
   // create the colvarmodule instance
-  colvars = new colvarmodule(conf_file,this);
+  colvars = new colvarmodule (this);
+
+  // TODO move one or more of these to setup() if needed
+  colvars->config_file (conf_file);
+  colvars->setup_input();
+  colvars->setup_output();
 
   if (_lmp->update->ntimestep != 0) {
     cvm::log ("Initializing step number as firstTimestep.\n");
@@ -245,6 +260,12 @@ void colvarproxy_lammps::log(std::string const &message)
   }
 }
 
+void colvarproxy_lammps::error(std::string const &message)
+{
+  // In LAMMPS, all errors are fatal
+  fatal_error(message);
+}
+
 void colvarproxy_lammps::fatal_error(std::string const &message)
 {
   log(message);
@@ -311,33 +332,32 @@ e_pdb_field pdb_field_str2enum(std::string const &pdb_field_str)
   return pdb_field;
 }
 
-void colvarproxy_lammps::load_coords(char const *pdb_filename,
+int colvarproxy_lammps::load_coords(char const *pdb_filename,
                                     std::vector<cvm::atom_pos> &pos,
                                     const std::vector<int> &indices,
-                                    std::string const pdb_field_str,
+                                    std::string const &pdb_field_str,
                                     double const pdb_field_value)
 {
-
   cvm::fatal_error("Reading collective variable coordinates "
-                    "from a PDB file is currently not supported.\n");
+                   "from a PDB file is currently not supported.\n");
 }
 
-void colvarproxy_lammps::load_atoms(char const *pdb_filename,
+int colvarproxy_lammps::load_atoms(char const *pdb_filename,
                                    std::vector<cvm::atom> &atoms,
-                                   std::string const pdb_field_str,
+                                   std::string const &pdb_field_str,
                                    double const pdb_field_value)
 {
   cvm::fatal_error("Selecting collective variable atoms "
                     "from a PDB file is currently not supported.\n");
 }
 
-void colvarproxy_lammps::backup_file(char const *filename)
+int colvarproxy_lammps::backup_file(char const *filename)
 {
   if (std::string(filename).rfind(std::string(".colvars.state"))
       != std::string::npos) {
-    my_backup_file(filename, ".old");
+    return my_backup_file(filename, ".old");
   } else {
-    my_backup_file(filename, ".BAK");
+    return my_backup_file(filename, ".BAK");
   }
 }
 
diff --git a/src/USER-COLVARS/colvarproxy_lammps.h b/src/USER-COLVARS/colvarproxy_lammps.h
index c6b6bffa45..2ff9e0bafc 100644
--- a/src/USER-COLVARS/colvarproxy_lammps.h
+++ b/src/USER-COLVARS/colvarproxy_lammps.h
@@ -110,9 +110,10 @@ class colvarproxy_lammps : public colvarproxy {
   void add_energy (cvm::real energy) { bias_energy = energy; };
   void request_system_force (bool yesno) { system_force_requested = yesno; };
 
-  void log (std::string const &message);
-  void fatal_error (std::string const &message);
-  void exit (std::string const &message);
+  void log(std::string const &message);
+  void error(std::string const &message);
+  void fatal_error(std::string const &message);
+  void exit(std::string const &message);
 
   cvm::rvector position_distance (cvm::atom_pos const &pos1,
                                   cvm::atom_pos const &pos2);
@@ -121,18 +122,18 @@ class colvarproxy_lammps : public colvarproxy {
   void select_closest_image (cvm::atom_pos &pos,
                              cvm::atom_pos const &ref_pos);
 
-  void load_atoms(char const *filename,
+  int load_atoms(char const *filename,
                   std::vector<cvm::atom> &atoms,
-                  std::string const pdb_field,
+                  std::string const &pdb_field,
                   double const pdb_field_value = 0.0);
 
-  void load_coords(char const *filename,
+  int load_coords(char const *filename,
                    std::vector<cvm::atom_pos> &pos,
                    const std::vector<int> &indices,
-                   std::string const pdb_field,
+                   std::string const &pdb_field,
                    double const pdb_field_value = 0.0);
 
-  void backup_file(char const *filename);
+  int backup_file(char const *filename);
 
   cvm::real rand_gaussian(void) { return _random->gaussian(); };