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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11969 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2014-05-12 15:08:14 +00:00
parent fd1b9f2c5c
commit d17c0325d4
9 changed files with 61 additions and 55 deletions
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35
lib/colvars/colvarmodule.cpp
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@ -815,6 +815,41 @@ void cvm::read_index_file (char const *filename)
}
void cvm::load_atoms (char const *file_name,
std::vector<cvm::atom> &atoms,
std::string const &pdb_field,
double const pdb_field_value)
{
proxy->load_atoms (file_name, atoms, pdb_field, pdb_field_value);
}
void cvm::load_coords (char const *file_name,
std::vector<cvm::atom_pos> &pos,
const std::vector<int> &indices,
std::string const &pdb_field,
double const pdb_field_value)
{
// Differentiate between PDB and XYZ files
// for XYZ files, use CVM internal parser
// otherwise call proxy function for PDB
std::string const ext (strlen(file_name) > 4 ? (file_name + (strlen(file_name) - 4)) : file_name);
if (colvarparse::to_lower_cppstr (ext) == std::string (".xyz")) {
if ( pdb_field.size() > 0 ) {
cvm::fatal_error ("Error: PDB column may not be specified for XYZ coordinate file.\n");
}
cvm::load_coords_xyz (file_name, pos, indices);
} else {
proxy->load_coords (file_name, pos, indices, pdb_field, pdb_field_value);
}
}
void cvm::backup_file (char const *filename)
{
proxy->backup_file (filename);
}
void cvm::load_coords_xyz (char const *filename,
std::vector<atom_pos> &pos,
const std::vector<int> &indices)