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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14900 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2016-04-28 14:48:56 +00:00
parent 107e28c77a
commit 17fd5898df
15 changed files with 300 additions and 303 deletions
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15
lib/colvars/colvarscript.cpp
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@ -53,17 +53,16 @@ int colvarscript::run(int argc, char const *argv[]) {
}
if (cmd == "delete") {
colvars->reset();
// Note: the delete bit may be ignored by some backends
// it is mostly useful in VMD
colvars->set_error_bits(DELETE_COLVARS);
colvars->set_error_bit(DELETE_COLVARS);
return COLVARS_OK;
}
if (cmd == "update") {
error_code |= proxy->update_input();
error_code |= colvars->calc();
error_code |= proxy->update_output();
cvm::combine_errors(error_code, proxy->update_input());
cvm::combine_errors(error_code, colvars->calc());
cvm::combine_errors(error_code, proxy->update_output());
if (error_code) {
result += "Error updating the colvars module.\n";
}
@ -143,8 +142,8 @@ int colvarscript::run(int argc, char const *argv[]) {
}
proxy->output_prefix_str = argv[2];
int error = 0;
error |= colvars->setup_output();
error |= colvars->write_output_files();
cvm::combine_errors(error, colvars->setup_output());
cvm::combine_errors(error, colvars->write_output_files());
return error ? COLVARSCRIPT_ERROR : COLVARS_OK;
}
@ -406,7 +405,7 @@ Input and output:\n\
list biases -- return a list of all biases\n\
load <file name> -- load a state file (requires configuration)\n\
save <file name> -- save a state file (requires configuration)\n\
update -- recalculate colvars and biases based\n\
update -- recalculate colvars and biases\n\
printframe -- return a summary of the current frame\n\
printframelabels -- return labels to annotate printframe's output\n";