ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12650 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2014-10-28 19:53:17 +00:00
parent 7cea65198f
commit 51a148df16
18 changed files with 632 additions and 274 deletions
Download Patch File Download Diff File Expand all files Collapse all files

11
lib/colvars/colvaratoms.cpp
View File

@ -138,6 +138,7 @@ int cvm::atom_group::parse (std::string const &conf,
for (size_t i = 0; i < atom_indexes.size(); i++) {
this->push_back (cvm::atom (atom_indexes[i]));
}
if (cvm::get_error()) return COLVARS_ERROR;
} else {
cvm::error ("Error: no numbers provided for \""
"atomNumbers\".\n", INPUT_ERROR);
@ -166,6 +167,7 @@ int cvm::atom_group::parse (std::string const &conf,
for (size_t i = 0; i < index_groups_i->size(); i++) {
this->push_back (cvm::atom ((*index_groups_i)[i]));
}
if (cvm::get_error()) return COLVARS_ERROR;
}
}
@ -185,6 +187,7 @@ int cvm::atom_group::parse (std::string const &conf,
for (int anum = initial; anum <= final; anum++) {
this->push_back (cvm::atom (anum));
}
if (cvm::get_error()) return COLVARS_ERROR;
range_conf = "";
continue;
}
@ -235,6 +238,7 @@ int cvm::atom_group::parse (std::string const &conf,
for (int resid = initial; resid <= final; resid++) {
this->push_back (cvm::atom (resid, atom_name, psf_segid));
}
if (cvm::get_error()) return COLVARS_ERROR;
range_conf = "";
} else {
cvm::error ("Error: cannot parse definition for \""
@ -272,6 +276,9 @@ int cvm::atom_group::parse (std::string const &conf,
}
}
// Catch any errors from all the initialization steps above
if (cvm::get_error()) return COLVARS_ERROR;
for (std::vector<cvm::atom>::iterator a1 = this->begin();
a1 != this->end(); ++a1) {
std::vector<cvm::atom>::iterator a2 = a1;
@ -433,6 +440,10 @@ int cvm::atom_group::parse (std::string const &conf,
std::string (key)+"\".\n");
this->check_keywords (group_conf, key);
if (cvm::get_error()) {
cvm::error("Error setting up atom group \""+std::string (key)+"\".");
return COLVARS_ERROR;
}
cvm::log ("Atom group \""+std::string (key)+"\" defined, "+
cvm::to_str (this->size())+" atoms initialized: total mass = "+