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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14823 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-04-13 22:25:46 +00:00
parent 92fa12cc32
commit c46d973c2b
13 changed files with 47 additions and 9 deletions
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14
lib/colvars/colvarcomp_distances.cpp
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@ -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++) {