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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15561 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
2016-09-08 20:20:32 +00:00
parent 06b7d56e16
commit b190abea39
439 changed files with 6275 additions and 5739 deletions
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34
lib/colvars/colvarscript.cpp
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@ -55,14 +55,14 @@ int colvarscript::run(int argc, char const *argv[]) {
if (cmd == "delete") {
// Note: the delete bit may be ignored by some backends
// it is mostly useful in VMD
colvars->set_error_bit(DELETE_COLVARS);
colvars->set_error_bits(DELETE_COLVARS);
return COLVARS_OK;
}
if (cmd == "update") {
cvm::combine_errors(error_code, proxy->update_input());
cvm::combine_errors(error_code, colvars->calc());
cvm::combine_errors(error_code, proxy->update_output());
error_code |= proxy->update_input();
error_code |= colvars->calc();
error_code |= proxy->update_output();
if (error_code) {
result += "Error updating the colvars module.\n";
}
@ -142,8 +142,8 @@ int colvarscript::run(int argc, char const *argv[]) {
}
proxy->output_prefix_str = argv[2];
int error = 0;
cvm::combine_errors(error, colvars->setup_output());
cvm::combine_errors(error, colvars->write_output_files());
error |= colvars->setup_output();
error |= colvars->write_output_files();
return error ? COLVARSCRIPT_ERROR : COLVARS_OK;
}
@ -163,8 +163,9 @@ int colvarscript::run(int argc, char const *argv[]) {
if (cmd == "frame") {
if (argc == 2) {
int f = proxy->frame();
if (f >= 0) {
long int f;
int error = proxy->get_frame(f);
if (error == COLVARS_OK) {
result = cvm::to_str(f);
return COLVARS_OK;
} else {
@ -173,10 +174,9 @@ int colvarscript::run(int argc, char const *argv[]) {
}
} else if (argc == 3) {
// Failure of this function does not trigger an error, but
// returns the plain result to let scripts detect available frames
long int f = proxy->frame(strtol(argv[2], NULL, 10));
colvars->it = proxy->frame();
result = cvm::to_str(f);
// returns nonzero, to let scripts detect available frames
int error = proxy->set_frame(strtol(argv[2], NULL, 10));
result = cvm::to_str(error == COLVARS_OK ? 0 : -1);
return COLVARS_OK;
} else {
result = "Wrong arguments to command \"frame\"\n" + help_string();
@ -248,7 +248,7 @@ int colvarscript::proc_colvar(int argc, char const *argv[]) {
}
if (subcmd == "getsystemforce") {
result = (cv->system_force()).to_simple_string();
result = (cv->total_force()).to_simple_string();
return COLVARS_OK;
}
@ -336,6 +336,11 @@ int colvarscript::proc_bias(int argc, char const *argv[]) {
return COLVARS_OK;
}
if (subcmd == "state") {
b->print_state();
return COLVARS_OK;
}
// Subcommands for MW ABF
if (subcmd == "bin") {
int r = b->current_bin();
@ -414,7 +419,8 @@ Input and output:\n\
printframe -- return a summary of the current frame\n\
printframelabels -- return labels to annotate printframe's output\n";
if (proxy->frame() != COLVARS_NOT_IMPLEMENTED) {
long int tmp;
if (proxy->get_frame(tmp) != COLVARS_NOT_IMPLEMENTED) {
buf += "\
frame -- return current frame number\n\
frame <new_frame> -- set frame number\n";