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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13444 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-04-30 14:09:42 +00:00
parent 71df48bd6a
commit f539e43b22
22 changed files with 438 additions and 625 deletions
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13
lib/colvars/colvarscript.cpp
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@ -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") {