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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14703 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2016-03-01 20:40:25 +00:00
parent 6e2893c768
commit 20beaccf0f
16 changed files with 1675 additions and 716 deletions
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71
lib/colvars/colvarscript.cpp
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@ -26,11 +26,13 @@ int colvarscript::run(int argc, char const *argv[]) {
if (argc < 2) {
result = help_string();
return COLVARSCRIPT_OK;
return COLVARS_OK;
}
std::string cmd = argv[1];
int error_code = COLVARS_OK;
if (cmd == "colvar") {
return proc_colvar(argc-1, &(argv[1]));
}
@ -41,13 +43,13 @@ int colvarscript::run(int argc, char const *argv[]) {
if (cmd == "version") {
result = COLVARS_VERSION;
return COLVARSCRIPT_OK;
return COLVARS_OK;
}
if (cmd == "reset") {
/// Delete every child object
colvars->reset();
return COLVARSCRIPT_OK;
return COLVARS_OK;
}
if (cmd == "delete") {
@ -55,12 +57,17 @@ int colvarscript::run(int argc, char const *argv[]) {
// Note: the delete bit may be ignored by some backends
// it is mostly useful in VMD
colvars->set_error_bits(DELETE_COLVARS);
return COLVARSCRIPT_OK;
return COLVARS_OK;
}
if (cmd == "update") {
colvars->calc();
return COLVARSCRIPT_OK;
error_code |= proxy->update_input();
error_code |= colvars->calc();
error_code |= proxy->update_output();
if (error_code) {
result += "Error updating the colvars module.\n";
}
return error_code;
}
if (cmd == "list") {
@ -70,14 +77,14 @@ int colvarscript::run(int argc, char const *argv[]) {
++cvi) {
result += (cvi == colvars->colvars.begin() ? "" : " ") + (*cvi)->name;
}
return COLVARSCRIPT_OK;
return COLVARS_OK;
} else if (argc == 3 && !strcmp(argv[2], "biases")) {
for (std::vector<colvarbias *>::iterator bi = colvars->biases.begin();
bi != colvars->biases.end();
++bi) {
result += (bi == colvars->biases.begin() ? "" : " ") + (*bi)->name;
}
return COLVARSCRIPT_OK;
return COLVARS_OK;
} else {
result = "Wrong arguments to command \"list\"\n" + help_string();
return COLVARSCRIPT_ERROR;
@ -91,7 +98,7 @@ int colvarscript::run(int argc, char const *argv[]) {
return COLVARSCRIPT_ERROR;
}
if (colvars->read_config_file(argv[2]) == COLVARS_OK) {
return COLVARSCRIPT_OK;
return COLVARS_OK;
} else {
result = "Error parsing configuration file";
return COLVARSCRIPT_ERROR;
@ -106,7 +113,7 @@ int colvarscript::run(int argc, char const *argv[]) {
}
std::string conf = argv[2];
if (colvars->read_config_string(conf) == COLVARS_OK) {
return COLVARSCRIPT_OK;
return COLVARS_OK;
} else {
result = "Error parsing configuration string";
return COLVARSCRIPT_ERROR;
@ -121,7 +128,7 @@ int colvarscript::run(int argc, char const *argv[]) {
}
proxy->input_prefix_str = argv[2];
if (colvars->setup_input() == COLVARS_OK) {
return COLVARSCRIPT_OK;
return COLVARS_OK;
} else {
result = "Error loading state file";
return COLVARSCRIPT_ERROR;
@ -138,7 +145,7 @@ int colvarscript::run(int argc, char const *argv[]) {
int error = 0;
error |= colvars->setup_output();
error |= colvars->write_output_files();
return error ? COLVARSCRIPT_ERROR : COLVARSCRIPT_OK;
return error ? COLVARSCRIPT_ERROR : COLVARS_OK;
}
/// Print the values that would go on colvars.traj
@ -146,13 +153,13 @@ int colvarscript::run(int argc, char const *argv[]) {
std::ostringstream os;
colvars->write_traj_label(os);
result = os.str();
return COLVARSCRIPT_OK;
return COLVARS_OK;
}
if (cmd == "printframe") {
std::ostringstream os;
colvars->write_traj(os);
result = os.str();
return COLVARSCRIPT_OK;
return COLVARS_OK;
}
if (cmd == "frame") {
@ -160,7 +167,7 @@ int colvarscript::run(int argc, char const *argv[]) {
int f = proxy->frame();
if (f >= 0) {
result = cvm::to_str(f);
return COLVARSCRIPT_OK;
return COLVARS_OK;
} else {
result = "Frame number is not available";
return COLVARSCRIPT_ERROR;
@ -171,7 +178,7 @@ int colvarscript::run(int argc, char const *argv[]) {
long int f = proxy->frame(strtol(argv[2], NULL, 10));
colvars->it = proxy->frame();
result = cvm::to_str(f);
return COLVARSCRIPT_OK;
return COLVARS_OK;
} else {
result = "Wrong arguments to command \"frame\"\n" + help_string();
return COLVARSCRIPT_ERROR;
@ -199,24 +206,24 @@ int colvarscript::proc_colvar(int argc, char const *argv[]) {
if (subcmd == "value") {
result = (cv->value()).to_simple_string();
return COLVARSCRIPT_OK;
return COLVARS_OK;
}
if (subcmd == "width") {
result = cvm::to_str(cv->width, 0, cvm::cv_prec);
return COLVARSCRIPT_OK;
return COLVARS_OK;
}
if (subcmd == "type") {
result = cv->value().type_desc(cv->value().value_type);
return COLVARSCRIPT_OK;
return COLVARS_OK;
}
if (subcmd == "update") {
cv->calc();
cv->update();
result = (cv->value()).to_simple_string();
return COLVARSCRIPT_OK;
return COLVARS_OK;
}
if (subcmd == "delete") {
@ -228,12 +235,12 @@ int colvarscript::proc_colvar(int argc, char const *argv[]) {
delete cv;
// TODO this could be done by the destructors
colvars->write_traj_label(colvars->cv_traj_os);
return COLVARSCRIPT_OK;
return COLVARS_OK;
}
if (subcmd == "getconfig") {
result = cv->get_config();
return COLVARSCRIPT_OK;
return COLVARS_OK;
}
if (subcmd == "addforce") {
@ -253,7 +260,7 @@ int colvarscript::proc_colvar(int argc, char const *argv[]) {
}
cv->add_bias_force(force);
result = force.to_simple_string();
return COLVARSCRIPT_OK;
return COLVARS_OK;
}
if (subcmd == "cvcflags") {
@ -276,7 +283,7 @@ int colvarscript::proc_colvar(int argc, char const *argv[]) {
return COLVARSCRIPT_ERROR;
}
result = "0";
return COLVARSCRIPT_OK;
return COLVARS_OK;
}
result = "Syntax error\n" + help_string();
@ -301,25 +308,25 @@ int colvarscript::proc_bias(int argc, char const *argv[]) {
if (subcmd == "energy") {
result = cvm::to_str(b->get_energy());
return COLVARSCRIPT_OK;
return COLVARS_OK;
}
if (subcmd == "update") {
b->update();
result = cvm::to_str(b->get_energy());
return COLVARSCRIPT_OK;
return COLVARS_OK;
}
if (subcmd == "getconfig") {
result = b->get_config();
return COLVARSCRIPT_OK;
return COLVARS_OK;
}
// Subcommands for MW ABF
if (subcmd == "bin") {
int r = b->current_bin();
result = cvm::to_str(r);
return COLVARSCRIPT_OK;
return COLVARS_OK;
}
if (subcmd == "binnum") {
@ -329,7 +336,7 @@ int colvarscript::proc_bias(int argc, char const *argv[]) {
return COLVARSCRIPT_ERROR;
}
result = cvm::to_str(r);
return COLVARSCRIPT_OK;
return COLVARS_OK;
}
if (subcmd == "share") {
@ -339,7 +346,7 @@ int colvarscript::proc_bias(int argc, char const *argv[]) {
return COLVARSCRIPT_ERROR;
}
result = cvm::to_str(r);
return COLVARSCRIPT_OK;
return COLVARS_OK;
}
// End commands for MW ABF
@ -348,7 +355,7 @@ int colvarscript::proc_bias(int argc, char const *argv[]) {
delete b;
// TODO this could be done by the destructors
colvars->write_traj_label(colvars->cv_traj_os);
return COLVARSCRIPT_OK;
return COLVARS_OK;
}
if (argc >= 4) {
@ -360,7 +367,7 @@ int colvarscript::proc_bias(int argc, char const *argv[]) {
return COLVARSCRIPT_ERROR;
}
result = cvm::to_str(b->bin_count(index));
return COLVARSCRIPT_OK;
return COLVARS_OK;
}
result = "Syntax error\n" + help_string();