diff --git a/lib/colvars/colvaratoms.cpp b/lib/colvars/colvaratoms.cpp index 038506f347..9418b52e12 100644 --- a/lib/colvars/colvaratoms.cpp +++ b/lib/colvars/colvaratoms.cpp @@ -634,9 +634,11 @@ int cvm::atom_group::parse_fitting_options(std::string const &group_conf) if (get_keyval(group_conf, "refPositionsCol", ref_pos_col, std::string(""))) { // if provided, use PDB column to select coordinates bool found = get_keyval(group_conf, "refPositionsColValue", ref_pos_col_value, 0.0); - if (found && ref_pos_col_value == 0.0) + if (found && ref_pos_col_value == 0.0) { cvm::error("Error: refPositionsColValue, " "if provided, must be non-zero.\n", INPUT_ERROR); + return COLVARS_ERROR; + } } else { // if not, rely on existing atom indices for the group group_for_fit->create_sorted_ids(); diff --git a/lib/colvars/colvarcomp_distances.cpp b/lib/colvars/colvarcomp_distances.cpp index ad8c9c605c..3531cfc234 100644 --- a/lib/colvars/colvarcomp_distances.cpp +++ b/lib/colvars/colvarcomp_distances.cpp @@ -862,14 +862,20 @@ colvar::rmsd::rmsd(std::string const &conf) } else { // if not, rely on existing atom indices for the group atoms.create_sorted_ids(); + ref_pos.resize(atoms.size()); } - ref_pos.resize(atoms.size()); cvm::load_coords(ref_pos_file.c_str(), ref_pos, atoms.sorted_ids, ref_pos_col, ref_pos_col_value); } } + if (ref_pos.size() != atoms.size()) { + cvm::error("Error: found " + cvm::to_str(ref_pos.size()) + + " reference positions; expected " + cvm::to_str(atoms.size())); + return; + } + if (atoms.b_user_defined_fit) { cvm::log("WARNING: explicit fitting parameters were provided for atom group \"atoms\"."); } else { @@ -1062,6 +1068,12 @@ colvar::eigenvector::eigenvector(std::string const &conf) } } + if (ref_pos.size() != atoms.size()) { + cvm::error("Error: reference positions were not provided, or do not " + "match the number of requested atoms.\n"); + return; + } + // save for later the geometric center of the provided positions (may not be the origin) cvm::rvector ref_pos_center(0.0, 0.0, 0.0); for (size_t i = 0; i < atoms.size(); i++) { diff --git a/lib/colvars/colvarmodule.cpp b/lib/colvars/colvarmodule.cpp index f7c33c5e93..d5131f6ed5 100644 --- a/lib/colvars/colvarmodule.cpp +++ b/lib/colvars/colvarmodule.cpp @@ -31,6 +31,8 @@ colvarmodule::colvarmodule(colvarproxy *proxy_in) cvm::log(cvm::line_marker); cvm::log("Initializing the collective variables module, version "+ cvm::to_str(COLVARS_VERSION)+".\n"); + cvm::log("Please cite Fiorin et al, Mol Phys 2013 in any publication " + "based on this calculation.\n"); // set initial default values diff --git a/lib/colvars/colvarmodule.h b/lib/colvars/colvarmodule.h index ba3be84532..32ec8fe4ad 100644 --- a/lib/colvars/colvarmodule.h +++ b/lib/colvars/colvarmodule.h @@ -4,7 +4,7 @@ #define COLVARMODULE_H #ifndef COLVARS_VERSION -#define COLVARS_VERSION "2016-02-28" +#define COLVARS_VERSION "2016-03-08" #endif #ifndef COLVARS_DEBUG diff --git a/lib/kim/Makefile.lammps b/lib/kim/Makefile.lammps index 21a7b291c8..427c62b5f3 100644 --- a/lib/kim/Makefile.lammps +++ b/lib/kim/Makefile.lammps @@ -15,6 +15,12 @@ # Settings that the LAMMPS build will import when this package is installed -kim_SYSINC = $(shell kim-api-build-config --includes) -kim_SYSLIB = $(shell kim-api-build-config --ldlibs) -kim_SYSPATH = $(shell kim-api-build-config --ldflags) + +KIM_CONFIG_HELPER = kim-api-build-config +ifeq ($(shell $(KIM_CONFIG_HELPER) --version 2> /dev/null),) + $(error $(KIM_CONFIG_HELPER) utility is not available. Something is wrong with your KIM API package setup) +endif + +kim_SYSINC = $(shell $(KIM_CONFIG_HELPER) --includes) +kim_SYSLIB = $(shell $(KIM_CONFIG_HELPER) --ldlibs) +kim_SYSPATH = $(shell $(KIM_CONFIG_HELPER) --ldflags) diff --git a/lib/kim/pair-kim.release.info b/lib/kim/pair-kim.release.info index 60d381b4b4..f6c3c01c4e 100644 --- a/lib/kim/pair-kim.release.info +++ b/lib/kim/pair-kim.release.info @@ -1,6 +1,6 @@ -This package (pair-kim-v1.7.2) created from commit +This package (pair-kim-v1.7.2+1) created from commit -ff907f94d1ae99114c12155f7f175ab63aa32b39 +ced1275c5fd5b382cb9bd39e44ed1324c7c85e99 of the pair-kim git repository -By Ryan S. Elliott (relliott@umn.edu) on Sun Jun 28 20:16:30 EDT 2015. +By Ryan S. Elliott (relliott@umn.edu) on Mon Feb 22 14:59:53 CST 2016. diff --git a/lib/meam/Makefile.g95 b/lib/meam/Makefile.g95 index 5f8b0bb683..662bdc6e69 100644 --- a/lib/meam/Makefile.g95 +++ b/lib/meam/Makefile.g95 @@ -44,6 +44,7 @@ lib: $(OBJ) %.o:%.F $(F90) $(F90FLAGS) -c $< +include .depend # ------ CLEAN ------ clean: diff --git a/lib/meam/Makefile.gfortran b/lib/meam/Makefile.gfortran index fe7de2200d..ffa7604962 100644 --- a/lib/meam/Makefile.gfortran +++ b/lib/meam/Makefile.gfortran @@ -47,6 +47,10 @@ lib: $(OBJ) %.o:%.F $(F90) $(F90FLAGS) -c $< +%.o:%.c + $(CC) $(F90FLAGS) -c $< + +include .depend # ------ CLEAN ------ clean: diff --git a/lib/meam/Makefile.ifort b/lib/meam/Makefile.ifort index 79bba42aba..7bf252d232 100644 --- a/lib/meam/Makefile.ifort +++ b/lib/meam/Makefile.ifort @@ -44,6 +44,7 @@ lib: $(OBJ) %.o:%.F $(F90) $(F90FLAGS) -c $< +include .depend # ------ CLEAN ------ clean: diff --git a/lib/meam/Makefile.mingw32-cross b/lib/meam/Makefile.mingw32-cross index ee6516d200..968ac703f3 100644 --- a/lib/meam/Makefile.mingw32-cross +++ b/lib/meam/Makefile.mingw32-cross @@ -55,6 +55,10 @@ $(LIB): $(OBJ) $(DIR)%.o:%.F $(F90) $(F90FLAGS) -c $< -o $@ +$(DIR)%.o:%.c + $(F90) $(F90FLAGS) -c $< -o $@ + +include .depend # ------ CLEAN ------ clean: diff --git a/lib/meam/Makefile.mingw64-cross b/lib/meam/Makefile.mingw64-cross index 4cfccc80c9..2c67837650 100644 --- a/lib/meam/Makefile.mingw64-cross +++ b/lib/meam/Makefile.mingw64-cross @@ -55,6 +55,10 @@ $(LIB): $(OBJ) $(DIR)%.o:%.F $(F90) $(F90FLAGS) -c $< -o $@ +$(DIR)%.o:%.c + $(F90) $(F90FLAGS) -c $< -o $@ + +include .depend # ------ CLEAN ------ clean: diff --git a/lib/meam/Makefile.pgf90 b/lib/meam/Makefile.pgf90 index 6b6c7a7d46..fa305e9ba3 100644 --- a/lib/meam/Makefile.pgf90 +++ b/lib/meam/Makefile.pgf90 @@ -44,6 +44,7 @@ lib: $(OBJ) %.o:%.F $(F90) $(F90FLAGS) -c $< +include .depend # ------ CLEAN ------ clean: diff --git a/lib/meam/Makefile.tbird b/lib/meam/Makefile.tbird index 3bd13618d2..65485244dc 100755 --- a/lib/meam/Makefile.tbird +++ b/lib/meam/Makefile.tbird @@ -46,6 +46,7 @@ lib: $(OBJ) %.o:%.F $(F90) $(F90FLAGS) -c $< +include .depend # ------ CLEAN ------ clean: