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Update Colvars library to version 2020-01-27

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One new feature (arithmetic path variables) and several smaller enhancements
or bugfixes.

    Fix error check when loading an old state file
    https://github.com/Colvars/colvars/pull/317

    Get default values for grid boundaries when available
    https://github.com/Colvars/colvars/pull/310

    Allow redefining existing index groups (warn when this happens)
    https://github.com/Colvars/colvars/pull/302

    Simplified replica communication syntax in metadynamics
    https://github.com/Colvars/colvars/pull/301

    Obtain the bias_energy for ABF biases
    https://github.com/Colvars/colvars/pull/294

    Fix reading path file with vector CVCs
    https://github.com/Colvars/colvars/pull/288

    Fix segfault at deleting CVBasedPath
    https://github.com/Colvars/colvars/pull/286

    Parrinello's (arithmetic) pathCV in CV space
    https://github.com/Colvars/colvars/pull/274

    Fix race condition when starting a bundle of walkers
    https://github.com/Colvars/colvars/pull/279
This commit is contained in:
Giacomo Fiorin
2020-01-27 13:39:58 -05:00
parent 5eef3b1828
commit 9427fc50a5
56 changed files with 1876 additions and 1017 deletions
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19
lib/colvars/colvarscript.h
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@ -2,7 +2,7 @@
// This file is part of the Collective Variables module (Colvars).
// The original version of Colvars and its updates are located at:
// https://github.com/colvars/colvars
// https://github.com/Colvars/colvars
// Please update all Colvars source files before making any changes.
// If you wish to distribute your changes, please submit them to the
// Colvars repository at GitHub.
@ -86,6 +86,7 @@ public:
cv_printframe,
cv_printframelabels,
cv_frame,
cv_units,
cv_colvar,
cv_colvar_value,
cv_colvar_update,
@ -269,9 +270,7 @@ extern "C" {
"Clear the index groups loaded so far, allowing to replace them",
0, 0,
{ },
cvm::main()->index_group_names.clear();
cvm::main()->index_groups.clear();
return COLVARS_OK;
return cvm::main()->reset_index_groups();
)
CVSCRIPT(cv_addenergy,
@ -292,6 +291,18 @@ extern "C" {
return COLVARS_OK;
)
CVSCRIPT(cv_units,
"Get the current Colvars unit system",
0, 1,
{ },
if (objc < 3) {
script->set_str_result(cvm::proxy->units);
return COLVARS_OK;
} else {
return cvm::proxy->set_unit_system(script->obj_to_str(objv[2]) , false);
}
)
#ifndef COLVARSCRIPT_INIT_FN
#ifdef __cplusplus
} // extern "C"