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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13207 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-03-09 14:50:53 +00:00
parent 08e77a79b3
commit 5a0a8f1335
11 changed files with 118 additions and 61 deletions
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42
lib/colvars/colvarscript.cpp
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@ -32,6 +32,7 @@ Managing the colvars module:\n\
config <string> -- read configuration from the given string\n\
reset -- delete all internal configuration\n\
delete -- delete this colvars module instance\n\
version -- return version of colvars code\n\
\n\
Input and output:\n\
list -- return a list of all variables\n\
@ -49,15 +50,18 @@ Input and output:\n\
result += "\n\
Accessing collective variables:\n\
colvar <name> value -- return the current value of the colvar <name>\n\
colvar <name> update -- recalculate the colvar <name>\n\
colvar <name> delete -- delete the colvar <name>\n\
colvar <name> addforce <F> -- apply given force on <name>\n\
colvar <name> value -- return the current value of colvar <name>\n\
colvar <name> update -- recalculate colvar <name>\n\
colvar <name> type -- return the type of colvar <name>\n\
colvar <name> delete -- delete colvar <name>\n\
colvar <name> addforce <F> -- apply given force on colvar <name>\n\
colvar <name> getconfig -- return config string of colvar <name>\n\
\n\
Accessing biases:\n\
bias <name> energy -- return the current energy of the bias <name>\n\
bias <name> update -- recalculate the bias <name>\n\
bias <name> delete -- delete the bias <name>\n\
bias <name> energy -- return the current energy of bias <name>\n\
bias <name> update -- recalculate bias <name>\n\
bias <name> delete -- delete bias <name>\n\
bias <name> getconfig -- return config string of bias <name>\n\
\n\
";
return COLVARSCRIPT_OK;
@ -73,6 +77,11 @@ Accessing biases:\n\
return proc_bias(argc-1, &(argv[1]));
}
if (cmd == "version") {
result = COLVARS_VERSION;
return COLVARSCRIPT_OK;
}
if (cmd == "reset") {
/// Delete every child object
colvars->reset();
@ -119,7 +128,7 @@ Accessing biases:\n\
result = "Missing arguments";
return COLVARSCRIPT_ERROR;
}
if (colvars->config_file(argv[2]) == COLVARS_OK) {
if (colvars->read_config_file(argv[2]) == COLVARS_OK) {
return COLVARSCRIPT_OK;
} else {
return COLVARSCRIPT_ERROR;
@ -133,7 +142,7 @@ Accessing biases:\n\
return COLVARSCRIPT_ERROR;
}
std::string conf = argv[2];
if (colvars->config_string(conf) == COLVARS_OK) {
if (colvars->read_config_string(conf) == COLVARS_OK) {
return COLVARSCRIPT_OK;
} else {
return COLVARSCRIPT_ERROR;
@ -221,6 +230,11 @@ int colvarscript::proc_colvar(int argc, char const *argv[]) {
return COLVARSCRIPT_OK;
}
if (subcmd == "type") {
result = cv->value().type_desc(cv->value().value_type);
return COLVARSCRIPT_OK;
}
if (subcmd == "update") {
cv->calc();
cv->update();
@ -240,6 +254,11 @@ int colvarscript::proc_colvar(int argc, char const *argv[]) {
return COLVARSCRIPT_OK;
}
if (subcmd == "getconfig") {
result = cv->get_config();
return COLVARSCRIPT_OK;
}
if (subcmd == "addforce") {
if (argc < 4) {
result = "addforce: missing parameter: force value";
@ -290,6 +309,11 @@ int colvarscript::proc_bias(int argc, char const *argv[]) {
return COLVARSCRIPT_OK;
}
if (subcmd == "getconfig") {
result = b->get_config();
return COLVARSCRIPT_OK;
}
// Subcommands for MW ABF
if (subcmd == "bin") {
int r = b->current_bin();