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update colvars library to version 2014-10-23

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This commit is contained in:
Axel Kohlmeyer
2014-10-23 17:45:03 +02:00
parent c47c1428c2
commit fa7b086390
13 changed files with 185 additions and 33 deletions
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60
lib/colvars/colvarscript.cpp
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@ -209,14 +209,19 @@ int colvarscript::proc_colvar (int argc, char const *argv[]) {
std::string subcmd = argv[2];
if (subcmd == "value") {
result = cvm::to_str(cv->value(), 0, cvm::cv_prec);
result = (cv->value()).to_simple_string();
return COLVARSCRIPT_OK;
}
if (subcmd == "width") {
result = cvm::to_str(cv->width, 0, cvm::cv_prec);
return COLVARSCRIPT_OK;
}
if (subcmd == "update") {
cv->calc();
cv->update();
result = cvm::to_str(cv->value(), 0, cvm::cv_prec);
result = (cv->value()).to_simple_string();
return COLVARSCRIPT_OK;
}
@ -234,7 +239,7 @@ int colvarscript::proc_colvar (int argc, char const *argv[]) {
if (subcmd == "addforce") {
if (argc < 4) {
result = "Missing parameter: force value";
result = "addforce: missing parameter: force value";
return COLVARSCRIPT_ERROR;
}
std::string f_str = argv[3];
@ -243,12 +248,12 @@ int colvarscript::proc_colvar (int argc, char const *argv[]) {
is.precision(cvm::cv_prec);
colvarvalue force (cv->type());
force.is_derivative();
if (!(is >> force)) {
result = "Error parsing force value";
if (force.from_simple_string(is.str()) != COLVARS_OK) {
result = "addforce : error parsing force value";
return COLVARSCRIPT_ERROR;
}
cv->add_bias_force(force);
result = cvm::to_str(force, cvm::cv_width, cvm::cv_prec);
result = force.to_simple_string();
return COLVARSCRIPT_OK;
}
@ -282,6 +287,38 @@ int colvarscript::proc_bias (int argc, char const *argv[]) {
return COLVARSCRIPT_OK;
}
// Subcommands for MW ABF
if (subcmd == "bin") {
int r = b->current_bin();
if (r < 0) {
result = "Error: calling current_bin() for bias " + b->name;
return COLVARSCRIPT_ERROR;
}
result = cvm::to_str(r);
return COLVARSCRIPT_OK;
}
if (subcmd == "binnum") {
int r = b->bin_num();
if (r < 0) {
result = "Error: calling bin_num() for bias " + b->name;
return COLVARSCRIPT_ERROR;
}
result = cvm::to_str(r);
return COLVARSCRIPT_OK;
}
if (subcmd == "share") {
int r = b->replica_share();
if (r < 0) {
result = "Error: calling replica_share() for bias " + b->name;
return COLVARSCRIPT_ERROR;
}
result = cvm::to_str(r);
return COLVARSCRIPT_OK;
}
// End commands for MW ABF
if (subcmd == "delete") {
// the bias destructor takes care of the cleanup at cvm level
delete b;
@ -291,7 +328,16 @@ int colvarscript::proc_bias (int argc, char const *argv[]) {
}
if (argc >= 4) {
// std::string param = argv[3];
std::string param = argv[3];
if (subcmd == "count") {
int index;
if (!(std::istringstream(param) >> index)) {
result = "bin_count: error parsing bin index";
return COLVARSCRIPT_ERROR;
}
result = cvm::to_str(b->bin_count(index));
return COLVARSCRIPT_OK;
}
result = "Syntax error";
return COLVARSCRIPT_ERROR;