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update colvars to version 2015-04-03

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This commit is contained in:
Axel Kohlmeyer
2015-04-18 19:43:44 -04:00
parent 874f2f3d92
commit 2a20dc2ef9
24 changed files with 701 additions and 614 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") {