From 71df48bd6add435f788393953286968e280f6b13 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 30 Apr 2015 14:09:30 +0000
Subject: [PATCH 1/8] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13443
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/PDF/colvars-refman-lammps.pdf | Bin 528423 -> 528941 bytes
 1 file changed, 0 insertions(+), 0 deletions(-)

diff --git a/doc/PDF/colvars-refman-lammps.pdf b/doc/PDF/colvars-refman-lammps.pdf
index e06b6608148c3e35d1e593ee7af363264b34ff15..706617bcd58ca4c23b848e1b33808414ab3c7e46 100644
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KrKFM+!v6uqLb5;r


From f539e43b2253f14930e4c3fd79403f8ee55dee82 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 30 Apr 2015 14:09:42 +0000
Subject: [PATCH 2/8] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13444
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 lib/colvars/Makefile.fermi           |  21 +-
 lib/colvars/Makefile.g++             |  35 +-
 lib/colvars/Makefile.mingw32-cross   |  20 +-
 lib/colvars/Makefile.mingw64-cross   |  20 +-
 lib/colvars/colvar.cpp               |   5 +-
 lib/colvars/colvar.h                 |   2 +-
 lib/colvars/colvaratoms.cpp          |   6 +-
 lib/colvars/colvaratoms.h            |   4 -
 lib/colvars/colvarbias.h             |  14 +-
 lib/colvars/colvarbias_abf.cpp       | 205 +---------
 lib/colvars/colvarbias_abf.h         |  36 +-
 lib/colvars/colvarbias_meta.cpp      | 573 ++++++++++++++-------------
 lib/colvars/colvarbias_meta.h        |   2 +
 lib/colvars/colvarbias_restraint.h   |   2 +-
 lib/colvars/colvarcomp_distances.cpp |  37 +-
 lib/colvars/colvarcomp_rotations.cpp |   4 +-
 lib/colvars/colvarmodule.cpp         |  45 ++-
 lib/colvars/colvarmodule.h           |  14 +-
 lib/colvars/colvarparse.cpp          |   2 +
 lib/colvars/colvarparse.h            |   2 +
 lib/colvars/colvarscript.cpp         |  13 +-
 lib/colvars/colvartypes.cpp          |   1 -
 22 files changed, 438 insertions(+), 625 deletions(-)

diff --git a/lib/colvars/Makefile.fermi b/lib/colvars/Makefile.fermi
index 1f4b5a5b01..2923b564e1 100644
--- a/lib/colvars/Makefile.fermi
+++ b/lib/colvars/Makefile.fermi
@@ -1,4 +1,4 @@
-# library build makefile for colvars module
+# library build -*- makefile -*- for colvars module
 
 # which file will be copied to Makefile.lammps
 
@@ -16,11 +16,11 @@ SHELL =		/bin/sh
 # ------ DEFINITIONS ------
 
 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
+ colvarbias_histogram.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)
@@ -63,6 +63,9 @@ colvarbias_alb.o: colvarbias_alb.cpp colvarmodule.h colvartypes.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_histogram.o: colvarbias_histogram.cpp colvarmodule.h \
+ colvartypes.h colvarproxy.h colvarvalue.h colvar.h colvarparse.h \
+ colvarbias_histogram.h colvarbias.h colvargrid.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
@@ -93,9 +96,9 @@ 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_alb.h colvarbias_restraint.h colvarbias_meta.h colvargrid.h \
- colvarbias_abf.h colvarscript.h
+ colvarproxy.h colvarvalue.h colvarparse.h colvar.h colvarbias.h \
+ colvarbias_abf.h colvargrid.h colvarbias_alb.h colvarbias_restraint.h \
+ colvarbias_histogram.h colvarbias_meta.h colvarscript.h
 colvarparse.o: colvarparse.cpp colvarmodule.h colvartypes.h colvarproxy.h \
  colvarvalue.h colvarparse.h
 colvarscript.o: colvarscript.cpp colvarscript.h colvarmodule.h \
diff --git a/lib/colvars/Makefile.g++ b/lib/colvars/Makefile.g++
index 6e5d4463ea..8f66b0c743 100644
--- a/lib/colvars/Makefile.g++
+++ b/lib/colvars/Makefile.g++
@@ -15,11 +15,11 @@ SHELL =		/bin/sh
 # ------ DEFINITIONS ------
 
 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
+ colvarbias_histogram.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)
@@ -53,15 +53,18 @@ colvars_standalone: colvars_main.o colvarproxy_standalone.o $(LIB)
 # ------ DEPENDENCIES ------
 #
 colvaratoms.o: colvaratoms.cpp colvarmodule.h colvartypes.h colvarproxy.h \
- colvarparse.h colvarvalue.h colvaratoms.h
+ colvarvalue.h colvarparse.h colvaratoms.h
 colvarbias_abf.o: colvarbias_abf.cpp colvarmodule.h colvartypes.h \
- colvarproxy.h colvar.h colvarvalue.h colvarparse.h colvarbias_abf.h \
+ colvarproxy.h colvarvalue.h colvar.h colvarparse.h colvarbias_abf.h \
  colvarbias.h colvargrid.h
 colvarbias_alb.o: colvarbias_alb.cpp colvarmodule.h colvartypes.h \
- colvarproxy.h colvarbias_alb.h colvar.h colvarvalue.h colvarparse.h \
+ colvarproxy.h colvarvalue.h colvarbias_alb.h colvar.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_histogram.o: colvarbias_histogram.cpp colvarmodule.h \
+ colvartypes.h colvarproxy.h colvarvalue.h colvar.h colvarparse.h \
+ colvarbias_histogram.h colvarbias.h colvargrid.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
@@ -69,10 +72,10 @@ 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 \
+ 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 \
+ colvartypes.h colvarproxy.h colvarvalue.h colvarparse.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
@@ -92,16 +95,16 @@ 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_alb.h colvarbias_restraint.h colvarbias_meta.h colvargrid.h \
- colvarbias_abf.h colvarscript.h
+ colvarproxy.h colvarvalue.h colvarparse.h colvar.h colvarbias.h \
+ colvarbias_abf.h colvargrid.h colvarbias_alb.h colvarbias_restraint.h \
+ colvarbias_histogram.h colvarbias_meta.h colvarscript.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.h colvarproxy.h colvarvalue.h colvarbias.h colvar.h \
+ colvarparse.h
 colvartypes.o: colvartypes.cpp colvarmodule.h colvartypes.h colvarproxy.h \
- colvarparse.h colvarvalue.h
+ colvarvalue.h colvarparse.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 39b07ca8d7..381f4455d5 100644
--- a/lib/colvars/Makefile.mingw32-cross
+++ b/lib/colvars/Makefile.mingw32-cross
@@ -18,11 +18,11 @@ SHELL =		/bin/sh
 # ------ DEFINITIONS ------
 
 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
+ colvarbias_histogram.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
@@ -70,6 +70,9 @@ $(DIR)colvarbias_alb.o: colvarbias_alb.cpp colvarmodule.h colvartypes.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_histogram.o: colvarbias_histogram.cpp colvarmodule.h \
+ colvartypes.h colvarproxy.h colvarvalue.h colvar.h colvarparse.h \
+ colvarbias_histogram.h colvarbias.h colvargrid.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
@@ -100,9 +103,9 @@ $(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_alb.h colvarbias_restraint.h colvarbias_meta.h colvargrid.h \
- colvarbias_abf.h colvarscript.h
+ colvarproxy.h colvarvalue.h colvarparse.h colvar.h colvarbias.h \
+ colvarbias_abf.h colvargrid.h colvarbias_alb.h colvarbias_restraint.h \
+ colvarbias_histogram.h colvarbias_meta.h colvarscript.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 \
@@ -118,4 +121,3 @@ $(DIR)colvarvalue.o: colvarvalue.cpp colvarmodule.h colvartypes.h colvarproxy.h
 clean:
 	-rm $(DIR)*.o *~ $(LIB)
 	-rmdir $(DIR)
-
diff --git a/lib/colvars/Makefile.mingw64-cross b/lib/colvars/Makefile.mingw64-cross
index 5101cf7805..bcb23c6475 100644
--- a/lib/colvars/Makefile.mingw64-cross
+++ b/lib/colvars/Makefile.mingw64-cross
@@ -18,11 +18,11 @@ SHELL =		/bin/sh
 # ------ DEFINITIONS ------
 
 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
+ colvarbias_histogram.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
@@ -41,6 +41,7 @@ Makefile.lammps:
 
 $(LIB): $(DIR)	$(OBJ)
 	$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
+	@cp $(EXTRAMAKE) Makefile.lammps
 
 $(DIR)colvars_standalone: colvars_main.o colvarproxy_standalone.o $(LIB)
 	$(CXX) -o $@ $(CXXFLAGS) $^
@@ -69,6 +70,9 @@ $(DIR)colvarbias_alb.o: colvarbias_alb.cpp colvarmodule.h colvartypes.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_histogram.o: colvarbias_histogram.cpp colvarmodule.h \
+ colvartypes.h colvarproxy.h colvarvalue.h colvar.h colvarparse.h \
+ colvarbias_histogram.h colvarbias.h colvargrid.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
@@ -99,9 +103,9 @@ $(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_alb.h colvarbias_restraint.h colvarbias_meta.h colvargrid.h \
- colvarbias_abf.h colvarscript.h
+ colvarproxy.h colvarvalue.h colvarparse.h colvar.h colvarbias.h \
+ colvarbias_abf.h colvargrid.h colvarbias_alb.h colvarbias_restraint.h \
+ colvarbias_histogram.h colvarbias_meta.h colvarscript.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 \
diff --git a/lib/colvars/colvar.cpp b/lib/colvars/colvar.cpp
index 80c04f9f8b..b60c685395 100644
--- a/lib/colvars/colvar.cpp
+++ b/lib/colvars/colvar.cpp
@@ -20,9 +20,10 @@ colvar::colvar(std::string const &conf)
               (std::string("colvar")+cvm::to_str(cvm::colvars.size()+1)));
 
   if (cvm::colvar_by_name(this->name) != NULL) {
-     cvm::error("Error: this colvar cannot have the same name, \""+this->name+
+    cvm::error("Error: this colvar cannot have the same name, \""+this->name+
                       "\", as another colvar.\n",
                INPUT_ERROR);
+    return;
   }
 
   // all tasks disabled by default
@@ -1616,7 +1617,7 @@ int colvar::write_output_files()
 
 // ******************** ANALYSIS FUNCTIONS ********************
 
-void colvar::analyse()
+void colvar::analyze()
 {
   if (tasks[task_runave]) {
     calc_runave();
diff --git a/lib/colvars/colvar.h b/lib/colvars/colvar.h
index 2a9abb9d47..beadc52f51 100644
--- a/lib/colvars/colvar.h
+++ b/lib/colvars/colvar.h
@@ -361,7 +361,7 @@ public:
   /// Read the analysis tasks
   int parse_analysis(std::string const &conf);
   /// Perform analysis tasks
-  void analyse();
+  void analyze();
 
 
   /// Read the value from a collective variable trajectory file
diff --git a/lib/colvars/colvaratoms.cpp b/lib/colvars/colvaratoms.cpp
index 99f63c5af6..1f0c97516a 100644
--- a/lib/colvars/colvaratoms.cpp
+++ b/lib/colvars/colvaratoms.cpp
@@ -331,8 +331,6 @@ int cvm::atom_group::parse(std::string const &conf,
     } else {
       get_keyval(group_conf, "disableForces", noforce, false, colvarparse::parse_silent);
     }
-
-    get_keyval(group_conf, "weights", weights, weights, colvarparse::parse_silent);
   }
 
   // FITTING OPTIONS
@@ -380,12 +378,12 @@ int cvm::atom_group::parse(std::string const &conf,
       }
 
       std::string ref_pos_col;
-      double ref_pos_col_value;
+      double ref_pos_col_value=0.0;
 
       if (get_keyval(group_conf, "refPositionsCol", ref_pos_col, std::string(""), mode)) {
         // 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)
+        if (found && ref_pos_col_value == 0.0)
           cvm::error("Error: refPositionsColValue, "
                       "if provided, must be non-zero.\n");
       } else {
diff --git a/lib/colvars/colvaratoms.h b/lib/colvars/colvaratoms.h
index d950ffb7ac..ef3bbcb39a 100644
--- a/lib/colvars/colvaratoms.h
+++ b/lib/colvars/colvaratoms.h
@@ -139,10 +139,6 @@ public:
   /// Allocates and populates the sorted list of atom ids
   int create_sorted_ids(void);
 
-  /// List of user-defined weights to be used by certain CVCs
-  std::vector<cvm::real> weights;
-
-
   /// \brief When updating atomic coordinates, translate them to align with the
   /// center of mass of the reference coordinates
   bool b_center;
diff --git a/lib/colvars/colvarbias.h b/lib/colvars/colvarbias.h
index 03674cc1fd..e4cc89f463 100644
--- a/lib/colvars/colvarbias.h
+++ b/lib/colvars/colvarbias.h
@@ -39,15 +39,12 @@ public:
   virtual int replica_share();
 
   /// Perform analysis tasks
-  virtual inline void analyse() {}
+  virtual void analyze() {}
 
   /// Send forces to the collective variables
   void communicate_forces();
 
   /// \brief Constructor
-  ///
-  /// The constructor of the colvarbias base class is protected, so
-  /// that it can only be called from inherited classes
   colvarbias(std::string const &conf, char const *key);
 
   /// Default constructor
@@ -65,9 +62,18 @@ public:
   /// Write a label to the trajectory file (comment line)
   virtual std::ostream & write_traj_label(std::ostream &os);
 
+  /// (Re)initialize the output files (does not write them yet)
+  virtual int setup_output() { return COLVARS_OK; }
+
   /// Output quantities such as the bias energy to the trajectory file
   virtual std::ostream & write_traj(std::ostream &os);
 
+  /// Write output files (if defined, e.g. in analysis mode)
+  virtual int write_output_files()
+  {
+    return COLVARS_OK;
+  }
+
   inline cvm::real get_energy() {
     return bias_energy;
   }
diff --git a/lib/colvars/colvarbias_abf.cpp b/lib/colvars/colvarbias_abf.cpp
index 10490152d7..2d9202f4b3 100644
--- a/lib/colvars/colvarbias_abf.cpp
+++ b/lib/colvars/colvarbias_abf.cpp
@@ -1,9 +1,5 @@
 /// -*- c++ -*-
 
-/********************************************************************************
- * Implementation of the ABF and histogram biases                               *
- ********************************************************************************/
-
 #include "colvarmodule.h"
 #include "colvar.h"
 #include "colvarbias_abf.h"
@@ -47,7 +43,7 @@ colvarbias_abf::colvarbias_abf(std::string const &conf, char const *key)
   // shared ABF
   get_keyval(conf, "shared", shared_on, false);
   if (shared_on) {
-    if (!cvm::replica_enabled || cvm::replica_num() <= 1)
+    if (!cvm::replica_enabled() || cvm::replica_num() <= 1)
       cvm::error("Error: shared ABF requires more than one replica.");
     else
       cvm::log("shared ABF will be applied among "+ cvm::to_str(cvm::replica_num()) + " replicas.\n");
@@ -552,202 +548,3 @@ std::istream & colvarbias_abf::read_restart(std::istream& is)
   }
   return is;
 }
-
-
-
-
-/// Histogram "bias" constructor
-
-colvarbias_histogram::colvarbias_histogram(std::string const &conf, char const *key)
-  : colvarbias(conf, key),
-    grid(NULL), out_name("")
-{
-  get_keyval(conf, "outputFreq", output_freq, cvm::restart_out_freq);
-  /// with VMD, this may not be an error
-  // if ( output_freq == 0 ) {
-  //   cvm::error("User required histogram with zero output frequency");
-  // }
-
-  {
-    colvar_array_size = 1;
-    bool colvar_array = false;
-    if (get_keyval(conf, "sumVectorColvars", colvar_array, colvar_array)) {
-      size_t i;
-      for (i = 0; i < colvars.size(); i++) {
-        if (colvars[i]->value().type() == colvarvalue::type_vector) {
-          if (colvar_array_size == 1) {
-            colvar_array_size = colvars[i]->value().size();
-          } else {
-            if (colvar_array_size != colvars[i]->value().size()) {
-              cvm::error("Error: trying to combine vector colvars of different lengths.\n", INPUT_ERROR);
-            }
-          }
-        }
-      }
-    }
-  }
-
-  grid = new colvar_grid_count();
-  {
-    std::string grid_conf;
-    if (key_lookup(conf, "grid", grid_conf)) {
-      grid->parse_params(grid_conf);
-    } else {
-      grid->init_from_colvars(colvars);
-    }
-  }
-
-  bin.assign(colvars.size(), 0);
-
-  cvm::log("Finished histogram setup.\n");
-}
-
-/// Destructor
-colvarbias_histogram::~colvarbias_histogram()
-{
-  if (grid_os.is_open())
-    grid_os.close();
-
-  if (grid) {
-    delete grid;
-    grid = NULL;
-  }
-
-  if (cvm::n_histo_biases > 0)
-    cvm::n_histo_biases -= 1;
-}
-
-/// Update the grid
-cvm::real colvarbias_histogram::update()
-{
-
-  if (cvm::debug()) {
-    cvm::log("Updating histogram bias " + this->name);
-  }
-
-  // At the first timestep, we need to assign out_name since
-  // output_prefix is unset during the constructor
-
-  if (cvm::step_relative() == 0) {
-    out_name = cvm::output_prefix + "." + this->name + ".dat";
-    cvm::log("Histogram " + this->name + " will be written to file \"" + out_name + "\"");
-  }
-
-
-  bin.assign(colvars.size(), 0);
-
-  {
-    // update indices for all scalar values
-    size_t i;
-    for (i = 0; i < colvars.size(); i++) {
-      if (colvars[i]->value().type() == colvarvalue::type_scalar) {
-        bin[i] = grid->value_to_bin_scalar(colvars[i]->value(), i);
-      }
-    }
-  }
-
-  if (colvar_array_size > 1) {
-    // update indices for all vector/array values
-    size_t iv, i;
-    for (iv = 0; iv < colvar_array_size; iv++) {
-      for (i = 0; i < colvars.size(); i++) {
-        if (colvars[i]->value().type() == colvarvalue::type_vector) {
-          bin[i] = grid->value_to_bin_scalar(colvars[i]->value().vector1d_value[iv], i);
-        }
-      }
-      if (grid->index_ok(bin)) {
-        // Only within bounds of the grid...
-        grid->incr_count(bin);
-      }
-    }
-  } else {
-    if (grid->index_ok(bin)) {
-      // Only within bounds of the grid...
-      grid->incr_count(bin);
-    }
-  }
-
-  if (output_freq && (cvm::step_absolute() % output_freq) == 0) {
-    if (cvm::debug()) cvm::log("Histogram bias trying to write grid to disk");
-
-    grid_os.open(out_name.c_str());
-    if (!grid_os.is_open()) cvm::error("Error opening histogram file " + out_name + " for writing");
-    grid->write_multicol(grid_os);
-    grid_os.close();
-  }
-
-  return 0.0; // no bias energy for histogram
-}
-
-
-std::istream & colvarbias_histogram::read_restart(std::istream& is)
-{
-  size_t const start_pos = is.tellg();
-
-  cvm::log("Restarting collective variable histogram \""+
-            this->name+"\".\n");
-  std::string key, brace, conf;
-
-  if ( !(is >> key)   || !(key == "histogram") ||
-       !(is >> brace) || !(brace == "{") ||
-       !(is >> colvarparse::read_block("configuration", conf)) ) {
-    cvm::log("Error: in reading restart configuration for histogram \""+
-              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, "name", name, std::string(""), colvarparse::parse_silent)) &&
-         (name != this->name) )
-    cvm::error("Error: in the restart file, the "
-                      "\"histogram\" block has a wrong name: different system?\n");
-  if ( (id == -1) && (name == "") ) {
-    cvm::error("Error: \"histogram\" block in the restart file "
-                      "has no name.\n");
-  }
-
-  if ( !(is >> key)   || !(key == "grid")) {
-    cvm::error("Error: in reading restart configuration for histogram \""+
-              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;
-  }
-  if (! grid->read_raw(is)) {
-    is.clear();
-    is.seekg(start_pos, std::ios::beg);
-    is.setstate(std::ios::failbit);
-    return is;
-  }
-
-  is >> brace;
-  if (brace != "}") {
-    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;
-}
-
-std::ostream & colvarbias_histogram::write_restart(std::ostream& os)
-{
-  os << "histogram {\n"
-     << "  configuration {\n"
-     << "    name " << this->name << "\n";
-  os << "  }\n";
-
-  os << "grid\n";
-  grid->write_raw(os, 8);
-
-  os << "}\n\n";
-
-  return os;
-}
diff --git a/lib/colvars/colvarbias_abf.h b/lib/colvars/colvarbias_abf.h
index c1e3a1fb31..eb02d1f55e 100644
--- a/lib/colvars/colvarbias_abf.h
+++ b/lib/colvars/colvarbias_abf.h
@@ -1,7 +1,4 @@
 // -*- c++ -*-
-/************************************************************************
- * Headers for the ABF and histogram biases                             *
- ************************************************************************/
 
 #ifndef COLVARBIAS_ABF_H
 #define COLVARBIAS_ABF_H
@@ -40,7 +37,7 @@ private:
   bool		hide_Jacobian;
   size_t	full_samples;
   size_t	min_samples;
-  /// frequency for updating output files (default: same as restartFreq?)
+  /// frequency for updating output files
   int		output_freq;
   /// Write combined files with a history of all output data?
   bool      b_history_files;
@@ -90,34 +87,5 @@ private:
   std::ostream& write_restart(std::ostream&);
 };
 
-
-/// Histogram "bias" (does as the name says)
-class colvarbias_histogram : public colvarbias {
-
-public:
-
-  colvarbias_histogram(std::string const &conf, char const *key);
-  ~colvarbias_histogram();
-
-  cvm::real update();
-
-protected:
-
-  /// n-dim histogram
-  colvar_grid_count    *grid;
-  std::vector<int>  bin;
-  std::string	  out_name;
-
-  int		  output_freq;
-
-  /// If one or more of the variables are \link type_vector \endlink, treat them as arrays of this length
-  size_t colvar_array_size;
-
-  void		  write_grid();
-  cvm::ofstream	  grid_os;  /// Stream for writing grid to disk
-
-  std::istream& read_restart(std::istream&);
-  std::ostream& write_restart(std::ostream&);
-};
-
 #endif
+
diff --git a/lib/colvars/colvarbias_meta.cpp b/lib/colvars/colvarbias_meta.cpp
index 0276359f0d..1fa804d303 100644
--- a/lib/colvars/colvarbias_meta.cpp
+++ b/lib/colvars/colvarbias_meta.cpp
@@ -44,7 +44,7 @@ colvarbias_meta::colvarbias_meta(std::string const &conf, char const *key)
   get_keyval(conf, "hillWeight", hill_weight, 0.01);
   if (hill_weight == 0.0)
     cvm::log("Warning: hillWeight has been set to zero, "
-              "this bias will have no effect.\n");
+             "this bias will have no effect.\n");
 
   get_keyval(conf, "newHillFrequency", new_hill_freq, 1000);
 
@@ -71,9 +71,9 @@ colvarbias_meta::colvarbias_meta(std::string const &conf, char const *key)
       if (colvars[i]->expand_boundaries) {
         expand_grids = true;
         cvm::log("Metadynamics bias \""+this->name+"\""+
-                  ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
-                  ": Will expand grids when the colvar \""+
-                  colvars[i]->name+"\" approaches its boundaries.\n");
+                 ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
+                 ": Will expand grids when the colvar \""+
+                 colvars[i]->name+"\" approaches its boundaries.\n");
       }
     }
 
@@ -103,9 +103,9 @@ colvarbias_meta::colvarbias_meta(std::string const &conf, char const *key)
 
     if (expand_grids)
       cvm::fatal_error("Error: expandBoundaries is not supported when "
-                        "using more than one replicas; please allocate "
-                        "wide enough boundaries for each colvar"
-                        "ahead of time.\n");
+                       "using more than one replicas; please allocate "
+                       "wide enough boundaries for each colvar"
+                       "ahead of time.\n");
 
     if (get_keyval(conf, "dumpPartialFreeEnergyFile", dump_replica_fes, false)) {
       if (dump_replica_fes && (! dump_fes)) {
@@ -115,118 +115,26 @@ colvarbias_meta::colvarbias_meta(std::string const &conf, char const *key)
 
     get_keyval(conf, "replicaID", replica_id, std::string(""));
     if (!replica_id.size())
-      cvm::fatal_error("Error: replicaID must be defined "
-                        "when using more than one replica.\n");
+      cvm::error("Error: replicaID must be defined "
+                 "when using more than one replica.\n", INPUT_ERROR);
 
     get_keyval(conf, "replicasRegistry",
-                replicas_registry_file,
-                (this->name+".replicas.registry.txt"));
+               replicas_registry_file,
+               (this->name+".replicas.registry.txt"));
 
     get_keyval(conf, "replicaUpdateFrequency",
-                replica_update_freq, new_hill_freq);
+               replica_update_freq, new_hill_freq);
 
     if (keep_hills)
       cvm::log("Warning: in metadynamics bias \""+this->name+"\""+
-                ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
-                ": keepHills with more than one replica can lead to a very "
-                "large amount input/output and slow down your calculations.  "
-                "Please consider disabling it.\n");
+               ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
+               ": keepHills with more than one replica can lead to a very "
+               "large amount of input/output and slow down your calculations.  "
+               "Please consider disabling it.\n");
 
-
-    {
-      // TODO: one may want to specify the path manually for intricated filesystems?
-      char *pwd = new char[3001];
-      if (GETCWD(pwd, 3000) == NULL)
-        cvm::fatal_error("Error: cannot get the path of the current working directory.\n");
-      replica_list_file =
-        (std::string(pwd)+std::string(PATHSEP)+
-         this->name+"."+replica_id+".files.txt");
-      // replica_hills_file and replica_state_file are those written
-      // by the current replica; within the mirror biases, they are
-      // those by another replica
-      replica_hills_file =
-        (std::string(pwd)+std::string(PATHSEP)+
-         cvm::output_prefix+".colvars."+this->name+"."+replica_id+".hills");
-      replica_state_file =
-        (std::string(pwd)+std::string(PATHSEP)+
-         cvm::output_prefix+".colvars."+this->name+"."+replica_id+".state");
-      delete[] pwd;
-    }
-
-    // now register this replica
-
-    // first check that it isn't already there
-    bool registered_replica = false;
-    std::ifstream reg_is(replicas_registry_file.c_str());
-    if (reg_is.good()) {  // the file may not be there yet
-      std::string existing_replica("");
-      std::string existing_replica_file("");
-      while ((reg_is >> existing_replica) && existing_replica.size() &&
-             (reg_is >> existing_replica_file) && existing_replica_file.size()) {
-        if (existing_replica == replica_id) {
-          // this replica was already registered
-          replica_list_file = existing_replica_file;
-          reg_is.close();
-          registered_replica = true;
-          break;
-        }
-      }
-      reg_is.close();
-    }
-
-    // if this replica was not included yet, we should generate a
-    // new record for it: but first, we write this replica's files,
-    // for the others to read
-
-    // open the "hills" buffer file
-    replica_hills_os.open(replica_hills_file.c_str());
-    if (!replica_hills_os.good())
-      cvm::fatal_error("Error: in opening file \""+
-                        replica_hills_file+"\" for writing.\n");
-    replica_hills_os.setf(std::ios::scientific, std::ios::floatfield);
-
-    // write the state file (so that there is always one available)
-    write_replica_state_file();
-    // schedule to read the state files of the other replicas
-    for (size_t ir = 0; ir < replicas.size(); ir++) {
-      (replicas[ir])->replica_state_file_in_sync = false;
-    }
-
-    // if we're running without grids, use a growing list of "hills" files
-    // otherwise, just one state file and one "hills" file as buffer
-    std::ofstream list_os(replica_list_file.c_str(),
-                           (use_grids ? std::ios::trunc : std::ios::app));
-    if (! list_os.good())
-      cvm::fatal_error("Error: in opening file \""+
-                        replica_list_file+"\" for writing.\n");
-    list_os << "stateFile " << replica_state_file << "\n";
-    list_os << "hillsFile " << replica_hills_file << "\n";
-    list_os.close();
-
-    // finally, if add a new record for this replica to the registry
-    if (! registered_replica) {
-      std::ofstream reg_os(replicas_registry_file.c_str(), std::ios::app);
-      if (! reg_os.good())
-        cvm::fatal_error("Error: in opening file \""+
-                          replicas_registry_file+"\" for writing.\n");
-      reg_os << replica_id << " " << replica_list_file << "\n";
-      reg_os.close();
-    }
   }
 
   get_keyval(conf, "writeHillsTrajectory", b_hills_traj, false);
-  if (b_hills_traj) {
-    std::string const traj_file_name(cvm::output_prefix+
-                                      ".colvars."+this->name+
-                                      ( (comm != single_replica) ?
-                                        ("."+replica_id) :
-                                        ("") )+
-                                      ".hills.traj");
-    hills_traj_os.open(traj_file_name.c_str());
-    if (!hills_traj_os.good())
-      cvm::fatal_error("Error: in opening hills output file \"" +
-                        traj_file_name + "\".\n");
-  }
 
   // for well-tempered metadynamics
   get_keyval(conf, "wellTempered", well_tempered, false);
@@ -241,7 +149,7 @@ colvarbias_meta::colvarbias_meta(std::string const &conf, char const *key)
 
   if (cvm::debug())
     cvm::log("Done initializing the metadynamics bias \""+this->name+"\""+
-              ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+".\n");
+             ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+".\n");
 
   save_delimiters = false;
 }
@@ -259,10 +167,10 @@ colvarbias_meta::~colvarbias_meta()
     hills_energy_gradients = NULL;
   }
 
-  if (replica_hills_os.good())
+  if (replica_hills_os.is_open())
     replica_hills_os.close();
 
-  if (hills_traj_os.good())
+  if (hills_traj_os.is_open())
     hills_traj_os.close();
 
   if (cvm::n_meta_biases > 0)
@@ -298,7 +206,7 @@ colvarbias_meta::create_hill(colvarbias_meta::hill const &h)
   }
 
   // output to trajectory (if specified)
-  if (hills_traj_os.good()) {
+  if (hills_traj_os.is_open()) {
     hills_traj_os << (hills.back()).output_traj();
     if (cvm::debug()) {
       hills_traj_os.flush();
@@ -315,11 +223,11 @@ colvarbias_meta::delete_hill(hill_iter &h)
 {
   if (cvm::debug()) {
     cvm::log("Deleting hill from the metadynamics bias \""+this->name+"\""+
-              ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
-              ", with step number "+
-              cvm::to_str(h->it)+(h->replica.size() ?
-                                   ", replica id \""+h->replica :
-                                   "")+".\n");
+             ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
+             ", with step number "+
+             cvm::to_str(h->it)+(h->replica.size() ?
+                                 ", replica id \""+h->replica :
+                                 "")+".\n");
   }
 
   if (use_grids && !hills_off_grid.empty()) {
@@ -332,7 +240,7 @@ colvarbias_meta::delete_hill(hill_iter &h)
     }
   }
 
-  if (hills_traj_os.good()) {
+  if (hills_traj_os.is_open()) {
     // output to the trajectory
     hills_traj_os << "# DELETED this hill: "
                   << (hills.back()).output_traj()
@@ -349,7 +257,7 @@ cvm::real colvarbias_meta::update()
 {
   if (cvm::debug())
     cvm::log("Updating the metadynamics bias \""+this->name+"\""+
-              ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+".\n");
+             ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+".\n");
 
   if (use_grids) {
 
@@ -360,9 +268,9 @@ cvm::real colvarbias_meta::update()
       // first of all, expand the grids, if specified
       if (cvm::debug())
         cvm::log("Metadynamics bias \""+this->name+"\""+
-                  ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
-                  ": current coordinates on the grid: "+
-                  cvm::to_str(curr_bin)+".\n");
+                 ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
+                 ": current coordinates on the grid: "+
+                 cvm::to_str(curr_bin)+".\n");
 
       bool changed_grids = false;
       int const min_buffer =
@@ -393,10 +301,10 @@ cvm::real colvarbias_meta::update()
 
             changed_lb = true;
             cvm::log("Metadynamics bias \""+this->name+"\""+
-                      ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
-                      ": new lower boundary for colvar \""+
-                      colvars[i]->name+"\", at "+
-                      cvm::to_str(new_lower_boundaries[i])+".\n");
+                     ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
+                     ": new lower boundary for colvar \""+
+                     colvars[i]->name+"\", at "+
+                     cvm::to_str(new_lower_boundaries[i])+".\n");
           }
 
         if (!colvars[i]->hard_upper_boundary)
@@ -407,10 +315,10 @@ cvm::real colvarbias_meta::update()
 
             changed_ub = true;
             cvm::log("Metadynamics bias \""+this->name+"\""+
-                      ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
-                      ": new upper boundary for colvar \""+
-                      colvars[i]->name+"\", at "+
-                      cvm::to_str(new_upper_boundaries[i])+".\n");
+                     ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
+                     ": new upper boundary for colvar \""+
+                     colvars[i]->name+"\", at "+
+                     cvm::to_str(new_upper_boundaries[i])+".\n");
           }
 
         if (changed_lb || changed_ub)
@@ -447,7 +355,7 @@ cvm::real colvarbias_meta::update()
         curr_bin = hills_energy->get_colvars_index();
         if (cvm::debug())
           cvm::log("Coordinates on the new grid: "+
-                    cvm::to_str(curr_bin)+".\n");
+                   cvm::to_str(curr_bin)+".\n");
       }
     }
   }
@@ -457,8 +365,8 @@ cvm::real colvarbias_meta::update()
 
     if (cvm::debug())
       cvm::log("Metadynamics bias \""+this->name+"\""+
-                ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
-                ": adding a new hill at step "+cvm::to_str(cvm::step_absolute())+".\n");
+               ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
+               ": adding a new hill at step "+cvm::to_str(cvm::step_absolute())+".\n");
 
     switch (comm) {
 
@@ -492,12 +400,12 @@ cvm::real colvarbias_meta::update()
       } else {
         create_hill(hill(hill_weight, colvars, hill_width, replica_id));
       }
-      if (replica_hills_os.good()) {
+      if (replica_hills_os.is_open()) {
         replica_hills_os << hills.back();
       } else {
         cvm::fatal_error("Error: in metadynamics bias \""+this->name+"\""+
-                          ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
-                          " while writing hills for the other replicas.\n");
+                         ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
+                         " while writing hills for the other replicas.\n");
       }
       break;
     }
@@ -510,7 +418,8 @@ cvm::real colvarbias_meta::update()
     if ((cvm::step_absolute() % replica_update_freq) == 0) {
       update_replicas_registry();
       // empty the output buffer
-      replica_hills_os.flush();
+      if (replica_hills_os.is_open())
+        replica_hills_os.flush();
 
       read_replica_files();
     }
@@ -536,7 +445,7 @@ cvm::real colvarbias_meta::update()
     if ((cvm::step_absolute() % grids_freq) == 0) {
       // map the most recent gaussians to the grids
       project_hills(new_hills_begin, hills.end(),
-                     hills_energy,    hills_energy_gradients);
+                    hills_energy,    hills_energy_gradients);
       new_hills_begin = hills.end();
 
       // TODO: we may want to condense all into one replicas array,
@@ -544,9 +453,9 @@ cvm::real colvarbias_meta::update()
       if (comm == multiple_replicas) {
         for (size_t ir = 0; ir < replicas.size(); ir++) {
           replicas[ir]->project_hills(replicas[ir]->new_hills_begin,
-                                       replicas[ir]->hills.end(),
-                                       replicas[ir]->hills_energy,
-                                       replicas[ir]->hills_energy_gradients);
+                                      replicas[ir]->hills.end(),
+                                      replicas[ir]->hills_energy,
+                                      replicas[ir]->hills_energy_gradients);
           replicas[ir]->new_hills_begin = replicas[ir]->hills.end();
         }
       }
@@ -555,9 +464,9 @@ cvm::real colvarbias_meta::update()
     std::vector<int> curr_bin = hills_energy->get_colvars_index();
     if (cvm::debug())
       cvm::log("Metadynamics bias \""+this->name+"\""+
-                ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
-                ": current coordinates on the grid: "+
-                cvm::to_str(curr_bin)+".\n");
+               ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
+               ": current coordinates on the grid: "+
+               cvm::to_str(curr_bin)+".\n");
 
     if (hills_energy->index_ok(curr_bin)) {
 
@@ -590,13 +499,13 @@ cvm::real colvarbias_meta::update()
       if (comm == multiple_replicas)
         for (size_t ir = 0; ir < replicas.size(); ir++) {
           calc_hills(replicas[ir]->hills_off_grid.begin(),
-                      replicas[ir]->hills_off_grid.end(),
-                      bias_energy);
+                     replicas[ir]->hills_off_grid.end(),
+                     bias_energy);
           for (size_t ic = 0; ic < colvars.size(); ic++) {
             calc_hills_force(ic,
-                              replicas[ir]->hills_off_grid.begin(),
-                              replicas[ir]->hills_off_grid.end(),
-                              colvar_forces);
+                             replicas[ir]->hills_off_grid.begin(),
+                             replicas[ir]->hills_off_grid.end(),
+                             colvar_forces);
           }
         }
     }
@@ -612,27 +521,27 @@ cvm::real colvarbias_meta::update()
 
   if (cvm::debug())
     cvm::log("Hills energy = "+cvm::to_str(bias_energy)+
-              ", hills forces = "+cvm::to_str(colvar_forces)+".\n");
+             ", hills forces = "+cvm::to_str(colvar_forces)+".\n");
 
   if (cvm::debug())
     cvm::log("Metadynamics bias \""+this->name+"\""+
-              ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
-              ": adding the forces from the other replicas.\n");
+             ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
+             ": adding the forces from the other replicas.\n");
 
   if (comm == multiple_replicas)
     for (size_t ir = 0; ir < replicas.size(); ir++) {
       calc_hills(replicas[ir]->new_hills_begin,
-                  replicas[ir]->hills.end(),
-                  bias_energy);
+                 replicas[ir]->hills.end(),
+                 bias_energy);
       for (size_t ic = 0; ic < colvars.size(); ic++) {
         calc_hills_force(ic,
-                          replicas[ir]->new_hills_begin,
-                          replicas[ir]->hills.end(),
-                          colvar_forces);
+                         replicas[ir]->new_hills_begin,
+                         replicas[ir]->hills.end(),
+                         colvar_forces);
       }
       if (cvm::debug())
         cvm::log("Hills energy = "+cvm::to_str(bias_energy)+
-                  ", hills forces = "+cvm::to_str(colvar_forces)+".\n");
+                 ", hills forces = "+cvm::to_str(colvar_forces)+".\n");
     }
 
   return bias_energy;
@@ -640,9 +549,9 @@ cvm::real colvarbias_meta::update()
 
 
 void colvarbias_meta::calc_hills(colvarbias_meta::hill_iter      h_first,
-                                  colvarbias_meta::hill_iter      h_last,
-                                  cvm::real                      &energy,
-                                  std::vector<colvarvalue> const &colvar_values)
+                                 colvarbias_meta::hill_iter      h_last,
+                                 cvm::real                      &energy,
+                                 std::vector<colvarvalue> const &colvar_values)
 {
   std::vector<colvarvalue> curr_values(colvars.size());
   for (size_t i = 0; i < colvars.size(); i++) {
@@ -683,10 +592,10 @@ void colvarbias_meta::calc_hills(colvarbias_meta::hill_iter      h_first,
 
 
 void colvarbias_meta::calc_hills_force(size_t const &i,
-                                        colvarbias_meta::hill_iter      h_first,
-                                        colvarbias_meta::hill_iter      h_last,
-                                        std::vector<colvarvalue>       &forces,
-                                        std::vector<colvarvalue> const &values)
+                                       colvarbias_meta::hill_iter      h_first,
+                                       colvarbias_meta::hill_iter      h_last,
+                                       std::vector<colvarvalue>       &forces,
+                                       std::vector<colvarvalue> const &values)
 {
   // Retrieve the value of the colvar
   colvarvalue const x(values.size() ? values[i] : colvars[i]->value());
@@ -758,15 +667,15 @@ void colvarbias_meta::calc_hills_force(size_t const &i,
 // **********************************************************************
 
 void colvarbias_meta::project_hills(colvarbias_meta::hill_iter  h_first,
-                                     colvarbias_meta::hill_iter  h_last,
-                                     colvar_grid_scalar         *he,
-                                     colvar_grid_gradient       *hg,
-                                     bool print_progress)
+                                    colvarbias_meta::hill_iter  h_last,
+                                    colvar_grid_scalar         *he,
+                                    colvar_grid_gradient       *hg,
+                                    bool print_progress)
 {
   if (cvm::debug())
     cvm::log("Metadynamics bias \""+this->name+"\""+
-              ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
-              ": projecting hills.\n");
+             ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
+             ": projecting hills.\n");
 
   // TODO: improve it by looping over a small subgrid instead of the whole grid
 
@@ -862,8 +771,8 @@ void colvarbias_meta::project_hills(colvarbias_meta::hill_iter  h_first,
 
 
 void colvarbias_meta::recount_hills_off_grid(colvarbias_meta::hill_iter  h_first,
-                                              colvarbias_meta::hill_iter  h_last,
-                                              colvar_grid_scalar         *he)
+                                             colvarbias_meta::hill_iter  h_last,
+                                             colvar_grid_scalar         *he)
 {
   hills_off_grid.clear();
 
@@ -886,20 +795,20 @@ void colvarbias_meta::update_replicas_registry()
 {
   if (cvm::debug())
     cvm::log("Metadynamics bias \""+this->name+"\""+
-              ": updating the list of replicas, currently containing "+
-              cvm::to_str(replicas.size())+" elements.\n");
+             ": updating the list of replicas, currently containing "+
+             cvm::to_str(replicas.size())+" elements.\n");
 
   {
     // copy the whole file into a string for convenience
     std::string line("");
     std::ifstream reg_file(replicas_registry_file.c_str());
-    if (reg_file.good()) {
+    if (reg_file.is_open()) {
       replicas_registry.clear();
       while (colvarparse::getline_nocomments(reg_file, line))
         replicas_registry.append(line+"\n");
     } else {
-      cvm::fatal_error("Error: failed to open file \""+replicas_registry_file+
-                        "\" for reading.\n");
+      cvm::error("Error: failed to open file \""+replicas_registry_file+
+                 "\" for reading.\n", FILE_ERROR);
     }
   }
 
@@ -916,9 +825,9 @@ void colvarbias_meta::update_replicas_registry()
         // this is the record for this same replica, skip it
         if (cvm::debug())
           cvm::log("Metadynamics bias \""+this->name+"\""+
-                    ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
-                    ": skipping this replica's own record: \""+
-                    new_replica+"\", \""+new_replica_file+"\"\n");
+                   ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
+                   ": skipping this replica's own record: \""+
+                   new_replica+"\", \""+new_replica_file+"\"\n");
         new_replica_file.clear();
         new_replica.clear();
         continue;
@@ -930,9 +839,9 @@ void colvarbias_meta::update_replicas_registry()
           // this replica was already added
           if (cvm::debug())
             cvm::log("Metadynamics bias \""+this->name+"\""+
-                      ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
-                      ": skipping a replica already loaded, \""+
-                      (replicas[ir])->replica_id+"\".\n");
+                     ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
+                     ": skipping a replica already loaded, \""+
+                     (replicas[ir])->replica_id+"\".\n");
           already_loaded = true;
           break;
         }
@@ -941,7 +850,7 @@ void colvarbias_meta::update_replicas_registry()
       if (!already_loaded) {
         // add this replica to the registry
         cvm::log("Metadynamics bias \""+this->name+"\""+
-                  ": accessing replica \""+new_replica+"\".\n");
+                 ": accessing replica \""+new_replica+"\".\n");
         replicas.push_back(new colvarbias_meta());
         (replicas.back())->replica_id = new_replica;
         (replicas.back())->replica_list_file = new_replica_file;
@@ -968,15 +877,15 @@ void colvarbias_meta::update_replicas_registry()
     }
   } else {
     cvm::fatal_error("Error: cannot read the replicas registry file \""+
-                      replicas_registry+"\".\n");
+                     replicas_registry+"\".\n");
   }
 
   // now (re)read the list file of each replica
   for (size_t ir = 0; ir < replicas.size(); ir++) {
     if (cvm::debug())
       cvm::log("Metadynamics bias \""+this->name+"\""+
-                ": reading the list file for replica \""+
-                (replicas[ir])->replica_id+"\".\n");
+               ": reading the list file for replica \""+
+               (replicas[ir])->replica_id+"\".\n");
 
     std::ifstream list_is((replicas[ir])->replica_list_file.c_str());
     std::string key;
@@ -988,17 +897,17 @@ void colvarbias_meta::update_replicas_registry()
         !(key == std::string("hillsFile")) ||
         !(list_is >> new_hills_file)) {
       cvm::log("Metadynamics bias \""+this->name+"\""+
-                ": failed to read the file \""+
-                (replicas[ir])->replica_list_file+"\": will try again after "+
-                cvm::to_str(replica_update_freq)+" steps.\n");
+               ": failed to read the file \""+
+               (replicas[ir])->replica_list_file+"\": will try again after "+
+               cvm::to_str(replica_update_freq)+" steps.\n");
       (replicas[ir])->update_status++;
     } else {
       (replicas[ir])->update_status = 0;
       if (new_state_file != (replicas[ir])->replica_state_file) {
         cvm::log("Metadynamics bias \""+this->name+"\""+
-                  ": replica \""+(replicas[ir])->replica_id+
-                  "\" has supplied a new state file, \""+new_state_file+
-                  "\".\n");
+                 ": replica \""+(replicas[ir])->replica_id+
+                 "\" has supplied a new state file, \""+new_state_file+
+                 "\".\n");
         (replicas[ir])->replica_state_file_in_sync = false;
         (replicas[ir])->replica_state_file = new_state_file;
         (replicas[ir])->replica_hills_file = new_hills_file;
@@ -1009,7 +918,7 @@ void colvarbias_meta::update_replicas_registry()
 
   if (cvm::debug())
     cvm::log("Metadynamics bias \""+this->name+"\": the list of replicas contains "+
-              cvm::to_str(replicas.size())+" elements.\n");
+             cvm::to_str(replicas.size())+" elements.\n");
 }
 
 
@@ -1027,15 +936,15 @@ void colvarbias_meta::read_replica_files()
          (! (replicas[ir])->replica_state_file_in_sync) ) {
 
       cvm::log("Metadynamics bias \""+this->name+"\""+
-                ": reading the state of replica \""+
-                (replicas[ir])->replica_id+"\" from file \""+
-                (replicas[ir])->replica_state_file+"\".\n");
+               ": reading the state of replica \""+
+               (replicas[ir])->replica_id+"\" from file \""+
+               (replicas[ir])->replica_state_file+"\".\n");
 
       std::ifstream is((replicas[ir])->replica_state_file.c_str());
       if (! (replicas[ir])->read_restart(is)) {
         cvm::log("Reading from file \""+(replicas[ir])->replica_state_file+
-                  "\" failed or incomplete: will try again in "+
-                  cvm::to_str(replica_update_freq)+" steps.\n");
+                 "\" failed or incomplete: will try again in "+
+                 cvm::to_str(replica_update_freq)+" steps.\n");
       } else {
         // state file has been read successfully
         (replicas[ir])->replica_state_file_in_sync = true;
@@ -1049,19 +958,19 @@ void colvarbias_meta::read_replica_files()
 
       if (cvm::debug())
         cvm::log("Metadynamics bias \""+this->name+"\""+
-                  ": checking for new hills from replica \""+
-                  (replicas[ir])->replica_id+"\" in the file \""+
-                  (replicas[ir])->replica_hills_file+"\".\n");
+                 ": checking for new hills from replica \""+
+                 (replicas[ir])->replica_id+"\" in the file \""+
+                 (replicas[ir])->replica_hills_file+"\".\n");
 
       // read hills from the other replicas' files; for each file, resume
       // the position recorded previously
 
       std::ifstream is((replicas[ir])->replica_hills_file.c_str());
-      if (is.good()) {
+      if (is.is_open()) {
 
         // try to resume the previous position
         is.seekg((replicas[ir])->replica_hills_file_pos, std::ios::beg);
-        if (!is.good()){
+        if (!is.is_open()){
           // if fail (the file may have been overwritten), reset this
           // position
           is.clear();
@@ -1073,26 +982,26 @@ void colvarbias_meta::read_replica_files()
           // and record the failure
           (replicas[ir])->update_status++;
           cvm::log("Failed to read the file \""+(replicas[ir])->replica_hills_file+
-                    "\" at the previous position: will try again in "+
-                    cvm::to_str(replica_update_freq)+" steps.\n");
+                   "\" at the previous position: will try again in "+
+                   cvm::to_str(replica_update_freq)+" steps.\n");
         } else {
 
           while ((replicas[ir])->read_hill(is)) {
             //           if (cvm::debug())
-              cvm::log("Metadynamics bias \""+this->name+"\""+
-                        ": received a hill from replica \""+
-                        (replicas[ir])->replica_id+
-                        "\" at step "+
-                        cvm::to_str(((replicas[ir])->hills.back()).it)+".\n");
+            cvm::log("Metadynamics bias \""+this->name+"\""+
+                     ": received a hill from replica \""+
+                     (replicas[ir])->replica_id+
+                     "\" at step "+
+                     cvm::to_str(((replicas[ir])->hills.back()).it)+".\n");
           }
           is.clear();
           // store the position for the next read
           (replicas[ir])->replica_hills_file_pos = is.tellg();
           if (cvm::debug())
             cvm::log("Metadynamics bias \""+this->name+"\""+
-                      ": stopped reading file \""+(replicas[ir])->replica_hills_file+
-                      "\" at position "+
-                      cvm::to_str((replicas[ir])->replica_hills_file_pos)+".\n");
+                     ": stopped reading file \""+(replicas[ir])->replica_hills_file+
+                     "\" at position "+
+                     cvm::to_str((replicas[ir])->replica_hills_file_pos)+".\n");
 
           // test whether this is the end of the file
           is.seekg(0, std::ios::end);
@@ -1105,8 +1014,8 @@ void colvarbias_meta::read_replica_files()
 
       } else {
         cvm::log("Failed to read the file \""+(replicas[ir])->replica_hills_file+
-                  "\": will try again in "+
-                  cvm::to_str(replica_update_freq)+" steps.\n");
+                 "\": will try again in "+
+                 cvm::to_str(replica_update_freq)+" steps.\n");
         (replicas[ir])->update_status++;
         // cvm::fatal_error ("Error: cannot read from file \""+
         //                   (replicas[ir])->replica_hills_file+"\".\n");
@@ -1118,11 +1027,11 @@ void colvarbias_meta::read_replica_files()
     if ((replicas[ir])->update_status > 3*n_flush) {
       // TODO: suspend the calculation?
       cvm::log("WARNING: in metadynamics bias \""+this->name+"\""+
-                " failed to read completely the output of replica \""+
-                (replicas[ir])->replica_id+
-                "\" after more than "+
-                cvm::to_str((replicas[ir])->update_status * replica_update_freq)+
-                " steps.  Ensure that it is still running.\n");
+               " failed to read completely the output of replica \""+
+               (replicas[ir])->replica_id+
+               "\" after more than "+
+               cvm::to_str((replicas[ir])->update_status * replica_update_freq)+
+               " steps.  Ensure that it is still running.\n");
     }
   }
 }
@@ -1141,7 +1050,7 @@ std::istream & colvarbias_meta::read_restart(std::istream& is)
     // if using a multiple replicas scheme, output messages
     // are printed before and after calling this function
     cvm::log("Restarting metadynamics bias \""+this->name+"\""+
-              ".\n");
+             ".\n");
   }
   std::string key, brace, conf;
   if ( !(is >> key)   || !(key == "metadynamics") ||
@@ -1150,11 +1059,11 @@ std::istream & colvarbias_meta::read_restart(std::istream& is)
 
     if (comm == single_replica)
       cvm::log("Error: in reading restart configuration for metadynamics bias \""+
-                this->name+"\""+
-                ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
-                (replica_state_file_in_sync ? ("at position "+
-                                               cvm::to_str(start_pos)+
-                                               " in the state file") : "")+".\n");
+               this->name+"\""+
+               ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
+               (replica_state_file_in_sync ? ("at position "+
+                                              cvm::to_str(start_pos)+
+                                              " in the state file") : "")+".\n");
     is.clear();
     is.seekg(start_pos, std::ios::beg);
     is.setstate(std::ios::failbit);
@@ -1163,26 +1072,26 @@ std::istream & colvarbias_meta::read_restart(std::istream& is)
 
   std::string name = "";
   if ( colvarparse::get_keyval(conf, "name", name,
-                                std::string(""), colvarparse::parse_silent) &&
+                               std::string(""), colvarparse::parse_silent) &&
        (name != this->name) )
     cvm::fatal_error("Error: in the restart file, the "
-                      "\"metadynamics\" block has a different name: different system?\n");
+                     "\"metadynamics\" block has a different name: different system?\n");
 
   if (name.size() == 0) {
     cvm::fatal_error("Error: \"metadynamics\" block within the restart file "
-                      "has no identifiers.\n");
+                     "has no identifiers.\n");
   }
 
   if (comm != single_replica) {
     std::string replica = "";
     if (colvarparse::get_keyval(conf, "replicaID", replica,
-                                 std::string(""), colvarparse::parse_silent) &&
+                                std::string(""), colvarparse::parse_silent) &&
         (replica != this->replica_id))
       cvm::fatal_error("Error: in the restart file, the "
-                        "\"metadynamics\" block has a different replicaID: different system?\n");
+                       "\"metadynamics\" block has a different replicaID: different system?\n");
 
     colvarparse::get_keyval(conf, "step", state_file_step,
-                             cvm::step_absolute(), colvarparse::parse_silent);
+                            cvm::step_absolute(), colvarparse::parse_silent);
   }
 
   bool grids_from_restart_file = use_grids;
@@ -1206,8 +1115,8 @@ std::istream & colvarbias_meta::read_restart(std::istream& is)
     if (has_data) {
       if (cvm::debug())
         cvm::log("Backupping grids for metadynamics bias \""+
-                  this->name+"\""+
-                  ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+".\n");
+                 this->name+"\""+
+                 ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+".\n");
       hills_energy_backup           = hills_energy;
       hills_energy_gradients_backup = hills_energy_gradients;
       hills_energy                  = new colvar_grid_scalar(colvars);
@@ -1234,14 +1143,14 @@ std::istream & colvarbias_meta::read_restart(std::istream& is)
       if (!rebin_grids) {
         if (hills_energy_backup == NULL)
           cvm::fatal_error("Error: couldn't read the free energy grid for metadynamics bias \""+
-                            this->name+"\""+
-                            ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
-                            "; if useGrids was off when the state file was written, "
-                            "enable rebinGrids now to regenerate the grids.\n");
+                           this->name+"\""+
+                           ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
+                           "; if useGrids was off when the state file was written, "
+                           "enable rebinGrids now to regenerate the grids.\n");
         else {
           if (comm == single_replica)
             cvm::log("Error: couldn't read the free energy grid for metadynamics bias \""+
-                      this->name+"\".\n");
+                     this->name+"\".\n");
           delete hills_energy;
           delete hills_energy_gradients;
           hills_energy           = hills_energy_backup;
@@ -1272,14 +1181,14 @@ std::istream & colvarbias_meta::read_restart(std::istream& is)
       if (!rebin_grids) {
         if (hills_energy_backup == NULL)
           cvm::fatal_error("Error: couldn't read the free energy gradients grid for metadynamics bias \""+
-                            this->name+"\""+
-                            ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
-                            "; if useGrids was off when the state file was written, "
-                            "enable rebinGrids now to regenerate the grids.\n");
+                           this->name+"\""+
+                           ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
+                           "; if useGrids was off when the state file was written, "
+                           "enable rebinGrids now to regenerate the grids.\n");
         else {
           if (comm == single_replica)
             cvm::log("Error: couldn't read the free energy gradients grid for metadynamics bias \""+
-                      this->name+"\".\n");
+                     this->name+"\".\n");
           delete hills_energy;
           delete hills_energy_gradients;
           hills_energy           = hills_energy_backup;
@@ -1292,8 +1201,8 @@ std::istream & colvarbias_meta::read_restart(std::istream& is)
 
     if (cvm::debug())
       cvm::log("Successfully read new grids for bias \""+
-                this->name+"\""+
-                ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+"\n");
+               this->name+"\""+
+               ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+"\n");
 
     if (hills_energy_backup != NULL) {
       // now that we have successfully updated the grids, delete the
@@ -1315,16 +1224,16 @@ std::istream & colvarbias_meta::read_restart(std::istream& is)
   while (read_hill(is)) {
     if (cvm::debug())
       cvm::log("Read a previously saved hill under the "
-                "metadynamics bias \""+
-                this->name+"\", created at step "+
-                cvm::to_str((hills.back()).it)+".\n");
+               "metadynamics bias \""+
+               this->name+"\", created at step "+
+               cvm::to_str((hills.back()).it)+".\n");
   }
   is.clear();
   new_hills_begin = hills.end();
   if (grids_from_restart_file) {
     if (hills.size() > old_hills_size)
       cvm::log("Read "+cvm::to_str(hills.size())+
-                " hills in addition to the grids.\n");
+               " hills in addition to the grids.\n");
   } else {
     if (!hills.empty())
       cvm::log("Read "+cvm::to_str(hills.size())+" hills.\n");
@@ -1344,15 +1253,15 @@ std::istream & colvarbias_meta::read_restart(std::istream& is)
     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");
+               cvm::to_str(hills.size())+" hills (this may take a while)...\n");
       project_hills(hills.begin(), hills.end(),
-                     new_hills_energy, new_hills_energy_gradients, true);
+                    new_hills_energy, new_hills_energy_gradients, true);
       cvm::log("rebinning done.\n");
 
     } else {
       // otherwise, use the grids in the restart file
       cvm::log("Rebinning the energy and forces grids "
-                "from the grids in the restart file.\n");
+               "from the grids in the restart file.\n");
       new_hills_energy->map_grid(*hills_energy);
       new_hills_energy_gradients->map_grid(*hills_energy_gradients);
     }
@@ -1371,18 +1280,18 @@ std::istream & colvarbias_meta::read_restart(std::istream& is)
   if (use_grids) {
     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");
+               "grid boundaries: they will be computed analytically "
+               "and saved to the state files.\n");
     }
   }
 
   is >> brace;
   if (brace != "}") {
     cvm::log("Incomplete restart information for metadynamics bias \""+
-              this->name+"\""+
-              ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
-              ": no closing brace at position "+
-              cvm::to_str(is.tellg())+" in the file.\n");
+             this->name+"\""+
+             ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+
+             ": no closing brace at position "+
+             cvm::to_str(is.tellg())+" in the file.\n");
     is.setstate(std::ios::failbit);
     return is;
   }
@@ -1424,8 +1333,8 @@ std::istream & colvarbias_meta::read_hill(std::istream &is)
   if (h_it <= state_file_step) {
     if (cvm::debug())
       cvm::log("Skipping a hill older than the state file for metadynamics bias \""+
-                this->name+"\""+
-                ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+"\n");
+               this->name+"\""+
+               ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+"\n");
     return is;
   }
 
@@ -1449,16 +1358,16 @@ std::istream & colvarbias_meta::read_hill(std::istream &is)
 
   std::vector<cvm::real> h_widths(colvars.size());
   get_keyval(data, "widths", h_widths,
-              std::vector<cvm::real> (colvars.size(), (std::sqrt(2.0 * PI) / 2.0)),
-              parse_silent);
+             std::vector<cvm::real> (colvars.size(), (std::sqrt(2.0 * PI) / 2.0)),
+             parse_silent);
 
   std::string h_replica = "";
   if (comm != single_replica) {
     get_keyval(data, "replicaID", h_replica, replica_id, parse_silent);
     if (h_replica != replica_id)
       cvm::fatal_error("Error: trying to read a hill created by replica \""+h_replica+
-                        "\" for replica \""+replica_id+
-                        "\"; did you swap output files?\n");
+                       "\" for replica \""+replica_id+
+                       "\"; did you swap output files?\n");
   }
 
   hill_iter const hills_end = hills.end();
@@ -1490,6 +1399,111 @@ std::istream & colvarbias_meta::read_hill(std::istream &is)
 // output functions
 // **********************************************************************
 
+
+int colvarbias_meta::setup_output()
+{
+
+  if (comm == multiple_replicas) {
+
+    // TODO: one may want to specify the path manually for intricated filesystems?
+    char *pwd = new char[3001];
+    if (GETCWD(pwd, 3000) == NULL)
+      cvm::fatal_error("Error: cannot get the path of the current working directory.\n");
+    replica_list_file =
+      (std::string(pwd)+std::string(PATHSEP)+
+       this->name+"."+replica_id+".files.txt");
+    // replica_hills_file and replica_state_file are those written
+    // by the current replica; within the mirror biases, they are
+    // those by another replica
+    replica_hills_file =
+      (std::string(pwd)+std::string(PATHSEP)+
+       cvm::output_prefix+".colvars."+this->name+"."+replica_id+".hills");
+    replica_state_file =
+      (std::string(pwd)+std::string(PATHSEP)+
+       cvm::output_prefix+".colvars."+this->name+"."+replica_id+".state");
+    delete[] pwd;
+
+    // now register this replica
+
+    // first check that it isn't already there
+    bool registered_replica = false;
+    std::ifstream reg_is(replicas_registry_file.c_str());
+    if (reg_is.is_open()) {  // the file may not be there yet
+      std::string existing_replica("");
+      std::string existing_replica_file("");
+      while ((reg_is >> existing_replica) && existing_replica.size() &&
+             (reg_is >> existing_replica_file) && existing_replica_file.size()) {
+        if (existing_replica == replica_id) {
+          // this replica was already registered
+          replica_list_file = existing_replica_file;
+          reg_is.close();
+          registered_replica = true;
+          break;
+        }
+      }
+      reg_is.close();
+    }
+
+    // if this replica was not included yet, we should generate a
+    // new record for it: but first, we write this replica's files,
+    // for the others to read
+
+    // open the "hills" buffer file
+    if (!replica_hills_os.is_open()) {
+      cvm::backup_file(replica_hills_file.c_str());
+      replica_hills_os.open(replica_hills_file.c_str());
+      if (!replica_hills_os.is_open())
+        cvm::error("Error: in opening file \""+
+                   replica_hills_file+"\" for writing.\n", FILE_ERROR);
+      replica_hills_os.setf(std::ios::scientific, std::ios::floatfield);
+    }
+
+    // write the state file (so that there is always one available)
+    write_replica_state_file();
+    // schedule to read the state files of the other replicas
+    for (size_t ir = 0; ir < replicas.size(); ir++) {
+      (replicas[ir])->replica_state_file_in_sync = false;
+    }
+
+    // if we're running without grids, use a growing list of "hills" files
+    // otherwise, just one state file and one "hills" file as buffer
+    std::ofstream list_os(replica_list_file.c_str(),
+                          (use_grids ? std::ios::trunc : std::ios::app));
+    if (! list_os.is_open())
+      cvm::fatal_error("Error: in opening file \""+
+                       replica_list_file+"\" for writing.\n");
+    list_os << "stateFile " << replica_state_file << "\n";
+    list_os << "hillsFile " << replica_hills_file << "\n";
+    list_os.close();
+
+    // finally, if add a new record for this replica to the registry
+    if (! registered_replica) {
+      std::ofstream reg_os(replicas_registry_file.c_str(), std::ios::app);
+      if (! reg_os.is_open())
+        cvm::error("Error: in opening file \""+
+                   replicas_registry_file+"\" for writing.\n", FILE_ERROR);
+      reg_os << replica_id << " " << replica_list_file << "\n";
+      reg_os.close();
+    }
+  }
+
+  if (b_hills_traj) {
+    std::string const traj_file_name(cvm::output_prefix+
+                                     ".colvars."+this->name+
+                                     ( (comm != single_replica) ?
+                                       ("."+replica_id) :
+                                       ("") )+
+                                     ".hills.traj");
+    hills_traj_os.open(traj_file_name.c_str());
+    if (!hills_traj_os.is_open())
+      cvm::error("Error: in opening hills output file \"" +
+                 traj_file_name+"\".\n", FILE_ERROR);
+  }
+
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
+}
+
+
 std::ostream & colvarbias_meta::write_restart(std::ostream& os)
 {
   os << "metadynamics {\n"
@@ -1505,7 +1519,7 @@ std::ostream & colvarbias_meta::write_restart(std::ostream& os)
     // this is a very good time to project hills, if you haven't done
     // it already!
     project_hills(new_hills_begin, hills.end(),
-                   hills_energy,    hills_energy_gradients);
+                  hills_energy,    hills_energy_gradients);
     new_hills_begin = hills.end();
 
     // write down the grids to the restart file
@@ -1579,10 +1593,10 @@ void colvarbias_meta::write_pmf()
     }
     {
       std::string const fes_file_name(fes_file_name_prefix +
-                                       ((comm != single_replica) ? ".partial" : "") +
-                                       (dump_fes_save ?
-                                        "."+cvm::to_str(cvm::step_absolute()) : "") +
-                                       ".pmf");
+                                      ((comm != single_replica) ? ".partial" : "") +
+                                      (dump_fes_save ?
+                                       "."+cvm::to_str(cvm::step_absolute()) : "") +
+                                      ".pmf");
       cvm::backup_file(fes_file_name.c_str());
       cvm::ofstream fes_os(fes_file_name.c_str());
       pmf->write_multicol(fes_os);
@@ -1604,9 +1618,9 @@ void colvarbias_meta::write_pmf()
       pmf->multiply_constant(well_temper_scale);
     }
     std::string const fes_file_name(fes_file_name_prefix +
-                                     (dump_fes_save ?
-                                      "."+cvm::to_str(cvm::step_absolute()) : "") +
-                                     ".pmf");
+                                    (dump_fes_save ?
+                                     "."+cvm::to_str(cvm::step_absolute()) : "") +
+                                    ".pmf");
     cvm::backup_file(fes_file_name.c_str());
     cvm::ofstream fes_os(fes_file_name.c_str());
     pmf->write_multicol(fes_os);
@@ -1624,9 +1638,9 @@ void colvarbias_meta::write_replica_state_file()
   // is duplicated code, that could be cleaned up later
   cvm::backup_file(replica_state_file.c_str());
   cvm::ofstream rep_state_os(replica_state_file.c_str());
-  if (!rep_state_os.good())
+  if (!rep_state_os.is_open())
     cvm::fatal_error("Error: in opening file \""+
-                      replica_state_file+"\" for writing.\n");
+                     replica_state_file+"\" for writing.\n");
 
   rep_state_os.setf(std::ios::scientific, std::ios::floatfield);
   rep_state_os << "\n"
@@ -1668,10 +1682,11 @@ void colvarbias_meta::write_replica_state_file()
 
   // reopen the hills file
   replica_hills_os.close();
+  cvm::backup_file(replica_hills_file.c_str());
   replica_hills_os.open(replica_hills_file.c_str());
-  if (!replica_hills_os.good())
+  if (!replica_hills_os.is_open())
     cvm::fatal_error("Error: in opening file \""+
-                      replica_hills_file+"\" for writing.\n");
+                     replica_hills_file+"\" for writing.\n");
   replica_hills_os.setf(std::ios::scientific, std::ios::floatfield);
 }
 
diff --git a/lib/colvars/colvarbias_meta.h b/lib/colvars/colvarbias_meta.h
index e2f175ad92..d4c521ae62 100644
--- a/lib/colvars/colvarbias_meta.h
+++ b/lib/colvars/colvarbias_meta.h
@@ -42,6 +42,8 @@ public:
 
   virtual std::ostream & write_restart(std::ostream &os);
 
+  virtual int setup_output();
+
   virtual void write_pmf();
 
   class hill;
diff --git a/lib/colvars/colvarbias_restraint.h b/lib/colvars/colvarbias_restraint.h
index 91f37181d6..3148fe0138 100644
--- a/lib/colvars/colvarbias_restraint.h
+++ b/lib/colvars/colvarbias_restraint.h
@@ -110,7 +110,7 @@ protected:
 
   /// \brief Number of steps required to reach the target force constant
   /// or restraint centers
-  size_t target_nsteps;
+  long target_nsteps;
 };
 
 /// \brief Harmonic bias restraint
diff --git a/lib/colvars/colvarcomp_distances.cpp b/lib/colvars/colvarcomp_distances.cpp
index f253aeffc6..ad8c9c605c 100644
--- a/lib/colvars/colvarcomp_distances.cpp
+++ b/lib/colvars/colvarcomp_distances.cpp
@@ -849,12 +849,12 @@ colvar::rmsd::rmsd(std::string const &conf)
       }
 
       std::string ref_pos_col;
-      double ref_pos_col_value;
+      double ref_pos_col_value=0.0;
 
       if (get_keyval(conf, "refPositionsCol", ref_pos_col, std::string(""))) {
         // 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) {
+        if (found && ref_pos_col_value==0.0) {
           cvm::error("Error: refPositionsColValue, "
                      "if provided, must be non-zero.\n");
           return;
@@ -1043,11 +1043,11 @@ colvar::eigenvector::eigenvector(std::string const &conf)
       }
 
       std::string file_col;
-      double file_col_value;
+      double file_col_value=0.0;
       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) {
+        if (found && file_col_value==0.0) {
           cvm::error("Error: refPositionsColValue, "
                             "if provided, must be non-zero.\n");
           return;
@@ -1107,11 +1107,11 @@ colvar::eigenvector::eigenvector(std::string const &conf)
       }
 
       std::string file_col;
-      double file_col_value;
+      double file_col_value=0.0;
       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) {
+        if (found && file_col_value==0.0) {
           cvm::error("Error: vectorColValue, if provided, must be non-zero.\n");
           return;
         }
@@ -1324,14 +1324,6 @@ void colvar::cartesian::calc_value()
       x.vector1d_value[dim*ia + j] = atoms[ia].pos[axes[j]];
     }
   }
-
-  if (atoms.weights.size()) {
-    for (ia = 0; ia < atoms.size(); ia++) {
-      for (j = 0; j < dim; j++) {
-        x.vector1d_value[dim*ia + j] *= atoms.weights[ia];
-      }
-    }
-  }
 }
 
 
@@ -1349,20 +1341,11 @@ void colvar::cartesian::apply_force(colvarvalue const &force)
   size_t ia, j;
   if (!atoms.noforce) {
     cvm::rvector f;
-    if (atoms.weights.size()) {
-      for (ia = 0; ia < atoms.size(); ia++) {
-        for (j = 0; j < dim; j++) {
-          f[axes[j]] = force.vector1d_value[dim*ia + j] / atoms.weights[ia];
-        }
-        atoms[ia].apply_force(f);
-      }
-    } else {
-      for (ia = 0; ia < atoms.size(); ia++) {
-        for (j = 0; j < dim; j++) {
-          f[axes[j]] = force.vector1d_value[dim*ia + j];
-        }
-        atoms[ia].apply_force(f);
+    for (ia = 0; ia < atoms.size(); ia++) {
+      for (j = 0; j < dim; j++) {
+        f[axes[j]] = force.vector1d_value[dim*ia + j];
       }
+      atoms[ia].apply_force(f);
     }
   }
 }
diff --git a/lib/colvars/colvarcomp_rotations.cpp b/lib/colvars/colvarcomp_rotations.cpp
index a4c5f2187d..4bc0dcff0e 100644
--- a/lib/colvars/colvarcomp_rotations.cpp
+++ b/lib/colvars/colvarcomp_rotations.cpp
@@ -33,11 +33,11 @@ colvar::orientation::orientation(std::string const &conf)
     if (get_keyval(conf, "refPositionsFile", file_name)) {
 
       std::string file_col;
-        double file_col_value;
+      double file_col_value=0.0;
       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)
+        if (found && file_col_value==0.0)
           cvm::fatal_error("Error: refPositionsColValue, "
                             "if provided, must be non-zero.\n");
       } else {
diff --git a/lib/colvars/colvarmodule.cpp b/lib/colvars/colvarmodule.cpp
index e91ed1e6cc..99a32ca8ff 100644
--- a/lib/colvars/colvarmodule.cpp
+++ b/lib/colvars/colvarmodule.cpp
@@ -8,9 +8,10 @@
 #include "colvarproxy.h"
 #include "colvar.h"
 #include "colvarbias.h"
-#include "colvarbias_alb.h"
-#include "colvarbias_meta.h"
 #include "colvarbias_abf.h"
+#include "colvarbias_alb.h"
+#include "colvarbias_histogram.h"
+#include "colvarbias_meta.h"
 #include "colvarbias_restraint.h"
 #include "colvarscript.h"
 
@@ -523,13 +524,13 @@ int colvarmodule::calc() {
       cvm::log("Perform runtime analyses.\n");
     cvm::increase_depth();
     for (cvi = colvars.begin(); cvi != colvars.end(); cvi++) {
-      (*cvi)->analyse();
+      (*cvi)->analyze();
       if (cvm::get_error()) {
         return COLVARS_ERROR;
       }
     }
     for (bi = biases.begin(); bi != biases.end(); bi++) {
-      (*bi)->analyse();
+      (*bi)->analyze();
       if (cvm::get_error()) {
         return COLVARS_ERROR;
       }
@@ -627,7 +628,7 @@ int colvarmodule::analyze()
        cvi != colvars.end();
        cvi++) {
     cvm::increase_depth();
-    (*cvi)->analyse();
+    (*cvi)->analyze();
     cvm::decrease_depth();
   }
 
@@ -636,7 +637,7 @@ int colvarmodule::analyze()
        bi != biases.end();
        bi++) {
     cvm::increase_depth();
-    (*bi)->analyse();
+    (*bi)->analyze();
     cvm::decrease_depth();
   }
 
@@ -717,13 +718,15 @@ int colvarmodule::setup_input()
       cvm::log(cvm::line_marker);
     }
   }
-  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 }
 
 
 int colvarmodule::setup_output()
 {
+  int error_code = 0;
+
   // output state file (restart)
   restart_out_name = proxy->restart_output_prefix().size() ?
     std::string(proxy->restart_output_prefix()+".colvars.state") :
@@ -748,7 +751,17 @@ int colvarmodule::setup_output()
      std::string(""));
 
   if (cv_traj_freq && cv_traj_name.size()) {
-    open_traj_file(cv_traj_name);
+    error_code |= open_traj_file(cv_traj_name);
+  }
+
+  for (std::vector<colvarbias *>::iterator bi = biases.begin();
+       bi != biases.end();
+       bi++) {
+    error_code |= (*bi)->setup_output();
+  }
+
+  if (error_code != COLVARS_OK || cvm::get_error()) {
+    set_error_bits(FILE_ERROR);
   }
 
   return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
@@ -828,6 +841,14 @@ int colvarmodule::write_output_files()
   }
   cvm::decrease_depth();
 
+  cvm::increase_depth();
+  for (std::vector<colvarbias *>::iterator bi = biases.begin();
+       bi != biases.end();
+       bi++) {
+    (*bi)->write_output_files();
+  }
+  cvm::decrease_depth();
+
   if (cv_traj_os.is_open()) {
     // do not close to avoid problems with multiple NAMD runs
     cv_traj_os.flush();
@@ -839,8 +860,8 @@ int colvarmodule::write_output_files()
 
 
 int colvarmodule::read_traj(char const *traj_filename,
-                            size_t      traj_read_begin,
-                            size_t      traj_read_end)
+                            long        traj_read_begin,
+                            long        traj_read_end)
 {
   cvm::log("Opening trajectory file \""+
            std::string(traj_filename)+"\".\n");
@@ -1204,8 +1225,8 @@ 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;
+long      colvarmodule::it = 0;
+long      colvarmodule::it_restart = 0;
 size_t    colvarmodule::restart_out_freq = 0;
 size_t    colvarmodule::cv_traj_freq = 0;
 size_t    colvarmodule::depth = 0;
diff --git a/lib/colvars/colvarmodule.h b/lib/colvars/colvarmodule.h
index 07134c2db5..25d2ce817b 100644
--- a/lib/colvars/colvarmodule.h
+++ b/lib/colvars/colvarmodule.h
@@ -4,7 +4,7 @@
 #define COLVARMODULE_H
 
 #ifndef COLVARS_VERSION
-#define COLVARS_VERSION "2015-03-15"
+#define COLVARS_VERSION "2015-04-22"
 #endif
 
 #ifndef COLVARS_DEBUG
@@ -122,19 +122,19 @@ public:
   }
 
   /// Current step number
-  static size_t it;
+  static long it;
   /// Starting step number for this run
-  static size_t it_restart;
+  static long it_restart;
 
   /// Return the current step number from the beginning of this run
-  static inline size_t step_relative()
+  static inline long step_relative()
   {
     return it - it_restart;
   }
 
   /// Return the current step number from the beginning of the whole
   /// calculation
-  static inline size_t step_absolute()
+  static inline long step_absolute()
   {
     return it;
   }
@@ -302,8 +302,8 @@ public:
   /// \brief Read a collective variable trajectory (post-processing
   /// only, not called at runtime)
   int read_traj(char const *traj_filename,
-                  size_t      traj_read_begin,
-                  size_t      traj_read_end);
+                long        traj_read_begin,
+                long        traj_read_end);
 
   /// Quick conversion of an object to a string
   template<typename T> static std::string to_str(T const &x,
diff --git a/lib/colvars/colvarparse.cpp b/lib/colvars/colvarparse.cpp
index 84777149c0..b564ec331b 100644
--- a/lib/colvars/colvarparse.cpp
+++ b/lib/colvars/colvarparse.cpp
@@ -227,6 +227,7 @@ size_t      colvarparse::dummy_pos = 0;
 
 _get_keyval_scalar_(int);
 _get_keyval_scalar_(size_t);
+_get_keyval_scalar_(long);
 _get_keyval_scalar_string_(std::string);
 _get_keyval_scalar_(cvm::real);
 _get_keyval_scalar_(cvm::rvector);
@@ -238,6 +239,7 @@ _get_keyval_scalar_(colvarvalue);
 
 _get_keyval_vector_(int);
 _get_keyval_vector_(size_t);
+_get_keyval_vector_(long);
 _get_keyval_vector_(std::string);
 _get_keyval_vector_(cvm::real);
 _get_keyval_vector_(cvm::rvector);
diff --git a/lib/colvars/colvarparse.h b/lib/colvars/colvarparse.h
index 5f7ba26ba3..5a753780a8 100644
--- a/lib/colvars/colvarparse.h
+++ b/lib/colvars/colvarparse.h
@@ -113,6 +113,7 @@ public:
 
   _get_keyval_scalar_proto_(int, (int)0);
   _get_keyval_scalar_proto_(size_t, (size_t)0);
+  _get_keyval_scalar_proto_(long, 0);
   _get_keyval_scalar_proto_(std::string, std::string(""));
   _get_keyval_scalar_proto_(cvm::real, (cvm::real)0.0);
   _get_keyval_scalar_proto_(cvm::rvector, cvm::rvector());
@@ -130,6 +131,7 @@ public:
 
   _get_keyval_vector_proto_(int, 0);
   _get_keyval_vector_proto_(size_t, 0);
+  _get_keyval_vector_proto_(long, 0);
   _get_keyval_vector_proto_(std::string, std::string(""));
   _get_keyval_vector_proto_(cvm::real, 0.0);
   _get_keyval_vector_proto_(cvm::rvector, cvm::rvector());
diff --git a/lib/colvars/colvarscript.cpp b/lib/colvars/colvarscript.cpp
index b985ea5d2d..380f9d6fda 100644
--- a/lib/colvars/colvarscript.cpp
+++ b/lib/colvars/colvarscript.cpp
@@ -128,7 +128,18 @@ int colvarscript::run(int argc, char const *argv[]) {
     }
   }
 
-  /// TODO Write an output state file? (Useful for testing)
+  /// Save to an output state file
+  if (cmd == "save") {
+    if (argc < 3) {
+      result = "Missing arguments";
+      return COLVARSCRIPT_ERROR;
+    }
+    proxy->output_prefix_str = argv[2];
+    int error = 0;
+    error |= colvars->setup_output();
+    error |= colvars->write_output_files();
+    return error ? COLVARSCRIPT_ERROR : COLVARSCRIPT_OK;
+  }
 
   /// Print the values that would go on colvars.traj
   if (cmd == "printframelabels") {
diff --git a/lib/colvars/colvartypes.cpp b/lib/colvars/colvartypes.cpp
index 8e0aa57dfc..ad297a6ac9 100644
--- a/lib/colvars/colvartypes.cpp
+++ b/lib/colvars/colvartypes.cpp
@@ -501,7 +501,6 @@ void colvarmodule::rotation::calc_optimal_rotation(std::vector<cvm::atom_pos> co
           cvm::quaternion 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,

From c676c2d5607cd6ebd402c1109d2752c6957ea56e Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 30 Apr 2015 14:10:18 +0000
Subject: [PATCH 3/8] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13445
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 lib/colvars/colvarbias_histogram.cpp | 226 +++++++++++++++++++++++++++
 lib/colvars/colvarbias_histogram.h   |  47 ++++++
 2 files changed, 273 insertions(+)
 create mode 100644 lib/colvars/colvarbias_histogram.cpp
 create mode 100644 lib/colvars/colvarbias_histogram.h

diff --git a/lib/colvars/colvarbias_histogram.cpp b/lib/colvars/colvarbias_histogram.cpp
new file mode 100644
index 0000000000..29f3c9bd9f
--- /dev/null
+++ b/lib/colvars/colvarbias_histogram.cpp
@@ -0,0 +1,226 @@
+/// -*- c++ -*-
+
+#include "colvarmodule.h"
+#include "colvar.h"
+#include "colvarbias_histogram.h"
+
+/// Histogram "bias" constructor
+
+colvarbias_histogram::colvarbias_histogram(std::string const &conf, char const *key)
+  : colvarbias(conf, key),
+    grid(NULL), out_name("")
+{
+  get_keyval(conf, "outputFile", out_name, std::string(""));
+  get_keyval(conf, "outputFreq", output_freq, cvm::restart_out_freq);
+  /// with VMD, this may not be an error
+  // if ( output_freq == 0 ) {
+  //   cvm::error("User required histogram with zero output frequency");
+  // }
+
+  colvar_array_size = 0;
+  {
+    size_t i;
+    bool colvar_array = false;
+    get_keyval(conf, "gatherVectorColvars", colvar_array, colvar_array);
+
+    if (colvar_array) {
+      for (i = 0; i < colvars.size(); i++) { // should be all vector
+        if (colvars[i]->value().type() != colvarvalue::type_vector) {
+          cvm::error("Error: used gatherVectorColvars with non-vector colvar.\n", INPUT_ERROR);
+          return;
+        }
+        if (i == 0) {
+          colvar_array_size = colvars[i]->value().size();
+          if (colvar_array_size < 1) {
+            cvm::error("Error: vector variable has dimension less than one.\n", INPUT_ERROR);
+            return;
+          }
+        } else {
+          if (colvar_array_size != colvars[i]->value().size()) {
+            cvm::error("Error: trying to combine vector colvars of different lengths.\n", INPUT_ERROR);
+            return;
+          }
+        }
+      }
+    } else {
+      for (i = 0; i < colvars.size(); i++) { // should be all scalar
+        if (colvars[i]->value().type() != colvarvalue::type_scalar) {
+          cvm::error("Error: only scalar colvars are supported when gatherVectorColvars is off.\n", INPUT_ERROR);
+          return;
+        }
+      }
+    }
+  }
+
+  if (colvar_array_size > 0) {
+    weights.assign(colvar_array_size, 1.0);
+    get_keyval(conf, "weights", weights, weights, colvarparse::parse_silent);
+  }
+
+  grid = new colvar_grid_scalar();
+
+  {
+    std::string grid_conf;
+    if (key_lookup(conf, "grid", grid_conf)) {
+      grid->parse_params(grid_conf);
+    } else {
+      grid->init_from_colvars(colvars);
+    }
+  }
+
+  cvm::log("Finished histogram setup.\n");
+}
+
+/// Destructor
+colvarbias_histogram::~colvarbias_histogram()
+{
+  if (grid_os.is_open())
+    grid_os.close();
+
+  if (grid) {
+    delete grid;
+    grid = NULL;
+  }
+
+  if (cvm::n_histo_biases > 0)
+    cvm::n_histo_biases -= 1;
+}
+
+/// Update the grid
+cvm::real colvarbias_histogram::update()
+{
+  if (cvm::debug()) {
+    cvm::log("Updating histogram bias " + this->name);
+  }
+
+  // assign a valid bin size
+  bin.assign(colvars.size(), 0);
+
+  if (out_name.size() == 0) {
+    // At the first timestep, we need to assign out_name since
+    // output_prefix is unset during the constructor
+    if (cvm::step_relative() == 0) {
+      out_name = cvm::output_prefix + "." + this->name + ".dat";
+      cvm::log("Histogram " + this->name + " will be written to file \"" + out_name + "\"");
+    }
+  }
+
+  if (colvar_array_size == 0) {
+    // update indices for scalar values
+    size_t i;
+    for (i = 0; i < colvars.size(); i++) {
+      bin[i] = grid->value_to_bin_scalar(colvars[i]->value(), i);
+    }
+
+    if (grid->index_ok(bin)) {
+      grid->acc_value(bin, 1.0);
+    }
+  } else {
+    // update indices for vector/array values
+    size_t iv, i;
+    for (iv = 0; iv < colvar_array_size; iv++) {
+      for (i = 0; i < colvars.size(); i++) {
+        bin[i] = grid->value_to_bin_scalar(colvars[i]->value().vector1d_value[iv], i);
+      }
+
+      if (grid->index_ok(bin)) {
+        grid->acc_value(bin, weights[iv]);
+      }
+    }
+  }
+
+  if (output_freq && (cvm::step_absolute() % output_freq) == 0) {
+    write_output_files();
+  }
+  return 0.0; // no bias energy for histogram
+}
+
+
+int colvarbias_histogram::write_output_files()
+{
+  if (out_name.size()) {
+    cvm::log("Writing the histogram file \""+out_name+"\".\n");
+
+    grid_os.open(out_name.c_str());
+    if (!grid_os.is_open()) {
+      cvm::error("Error opening histogram file " + out_name + " for writing");
+    }
+    // TODO add return code here
+    grid->write_multicol(grid_os);
+    grid_os.close();
+  }
+  return COLVARS_OK;
+}
+
+
+std::istream & colvarbias_histogram::read_restart(std::istream& is)
+{
+  size_t const start_pos = is.tellg();
+
+  cvm::log("Restarting collective variable histogram \""+
+            this->name+"\".\n");
+  std::string key, brace, conf;
+
+  if ( !(is >> key)   || !(key == "histogram") ||
+       !(is >> brace) || !(brace == "{") ||
+       !(is >> colvarparse::read_block("configuration", conf)) ) {
+    cvm::log("Error: in reading restart configuration for histogram \""+
+              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, "name", name, std::string(""), colvarparse::parse_silent)) &&
+         (name != this->name) )
+    cvm::error("Error: in the restart file, the "
+                      "\"histogram\" block has a wrong name: different system?\n");
+  if ( (id == -1) && (name == "") ) {
+    cvm::error("Error: \"histogram\" block in the restart file "
+                      "has no name.\n");
+  }
+
+  if ( !(is >> key)   || !(key == "grid")) {
+    cvm::error("Error: in reading restart configuration for histogram \""+
+              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;
+  }
+  if (! grid->read_raw(is)) {
+    is.clear();
+    is.seekg(start_pos, std::ios::beg);
+    is.setstate(std::ios::failbit);
+    return is;
+  }
+
+  is >> brace;
+  if (brace != "}") {
+    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;
+}
+
+std::ostream & colvarbias_histogram::write_restart(std::ostream& os)
+{
+  os << "histogram {\n"
+     << "  configuration {\n"
+     << "    name " << this->name << "\n";
+  os << "  }\n";
+
+  os << "grid\n";
+  grid->write_raw(os, 8);
+
+  os << "}\n\n";
+
+  return os;
+}
diff --git a/lib/colvars/colvarbias_histogram.h b/lib/colvars/colvarbias_histogram.h
new file mode 100644
index 0000000000..b9d07151d3
--- /dev/null
+++ b/lib/colvars/colvarbias_histogram.h
@@ -0,0 +1,47 @@
+// -*- c++ -*-
+
+#ifndef COLVARBIAS_HISTOGRAM_H
+#define COLVARBIAS_HISTOGRAM_H
+
+#include <vector>
+#include <list>
+#include <sstream>
+#include <iomanip>
+
+#include "colvarbias.h"
+#include "colvargrid.h"
+
+/// Histogram "bias" (does as the name says)
+class colvarbias_histogram : public colvarbias {
+
+public:
+
+  colvarbias_histogram(std::string const &conf, char const *key);
+  ~colvarbias_histogram();
+
+  cvm::real update();
+
+  int write_output_files();
+
+protected:
+
+  /// n-dim histogram
+  colvar_grid_scalar *grid;
+  std::vector<int>  bin;
+  std::string	  out_name;
+
+  size_t output_freq;
+
+  /// If one or more of the variables are \link type_vector \endlink, treat them as arrays of this length
+  size_t colvar_array_size;
+  /// If colvar_array_size is larger than 1, weigh each one by this number before accumulating the histogram
+  std::vector<cvm::real> weights;
+
+  void		  write_grid();
+  cvm::ofstream	  grid_os;  /// Stream for writing grid to disk
+
+  std::istream& read_restart(std::istream&);
+  std::ostream& write_restart(std::ostream&);
+};
+
+#endif

From b5684177085830e2f3772b6c261cd8166552d2d2 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 30 Apr 2015 14:10:42 +0000
Subject: [PATCH 4/8] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13446
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/USER-COLVARS/colvarproxy_lammps.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/USER-COLVARS/colvarproxy_lammps.h b/src/USER-COLVARS/colvarproxy_lammps.h
index 94c3bacdd4..74f7193784 100644
--- a/src/USER-COLVARS/colvarproxy_lammps.h
+++ b/src/USER-COLVARS/colvarproxy_lammps.h
@@ -15,7 +15,7 @@
 #include <iostream>
 
 #ifndef COLVARPROXY_VERSION
-#define COLVARPROXY_VERSION "2015-04-01"
+#define COLVARPROXY_VERSION "2015-04-02"
 #endif
 
 /* struct for packed data communication of coordinates and forces. */

From 8d99bf477938df4dc57547f185a45d4677635136 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 30 Apr 2015 14:31:11 +0000
Subject: [PATCH 5/8] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13447
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/compute_pressure.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp
index 8e57130f93..d4a3109ea9 100644
--- a/src/compute_pressure.cpp
+++ b/src/compute_pressure.cpp
@@ -285,9 +285,9 @@ void ComputePressure::virial_compute(int n, int ndiag)
   if (kspace_virial)
     for (i = 0; i < n; i++) virial[i] += kspace_virial[i];
 
-  // LJ long-range tail correction
+  // LJ long-range tail correction, only if pair contributions are included
 
-  if (force->pair && force->pair->tail_flag)
+  if (force->pair && pairflag && force->pair->tail_flag)
     for (i = 0; i < ndiag; i++) virial[i] += force->pair->ptail * inv_volume;
 }
 

From 45b935ead3f451b799ca29ddd567d9b2f5ec03c4 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 30 Apr 2015 17:33:34 +0000
Subject: [PATCH 6/8] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13448
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/RIGID/fix_rigid_small.cpp | 10 ++++++----
 1 file changed, 6 insertions(+), 4 deletions(-)

diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index a1a383654c..a4aa9bb19b 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -2658,6 +2658,12 @@ void FixRigidSmall::set_molecule(int nlocalprev, tagint tagprev, int imol,
   double ctr2com[3],ctr2com_rotate[3];
   double rotmat[3][3];
 
+  // increment total # of rigid bodies
+
+  nbody++;
+
+  // loop over atoms I added for the new body
+
   int nlocal = atom->nlocal;
   if (nlocalprev == nlocal) return;
 
@@ -2715,10 +2721,6 @@ void FixRigidSmall::set_molecule(int nlocalprev, tagint tagprev, int imol,
       nlocal_body++;
     }
   }
-
-  // increment total # of rigid bodies
-
-  nbody++;
 }
 
 /* ----------------------------------------------------------------------

From 606e83152883b465c543b3b6dc8ab1178b4d3547 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 30 Apr 2015 17:36:31 +0000
Subject: [PATCH 7/8] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13449
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/version.h b/src/version.h
index b422835a47..9c1d25468c 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "28 Apr 2015"
+#define LAMMPS_VERSION "30 Apr 2015"

From 682950268bd11589eb4907a60fffe453042b3f1a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 30 Apr 2015 17:36:33 +0000
Subject: [PATCH 8/8] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13450
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Manual.html | 4 ++--
 doc/Manual.txt  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/doc/Manual.html b/doc/Manual.html
index 7ba0c33b9a..d08b86acbd 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -1,7 +1,7 @@
 <HTML>
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="28 Apr 2015 version">
+<META NAME="docnumber" CONTENT="30 Apr 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -22,7 +22,7 @@
 
 <CENTER><H3>LAMMPS Documentation 
 </H3></CENTER>
-<CENTER><H4>28 Apr 2015 version 
+<CENTER><H4>30 Apr 2015 version 
 </H4></CENTER>
 <H4>Version info: 
 </H4>
diff --git a/doc/Manual.txt b/doc/Manual.txt
index fab5e90668..c2dca06862 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -1,6 +1,6 @@
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="28 Apr 2015 version">
+<META NAME="docnumber" CONTENT="30 Apr 2015 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -18,7 +18,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-28 Apr 2015 version :c,h4
+30 Apr 2015 version :c,h4
 
 Version info: :h4