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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14829 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2016-04-15 16:07:01 +00:00
parent 32509da721
commit 212a955285
31 changed files with 1713 additions and 1493 deletions
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41
lib/colvars/colvarbias_abf.cpp
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@ -58,37 +58,22 @@ colvarbias_abf::colvarbias_abf(std::string const &conf, char const *key)
cvm::error("Error: no collective variables specified for the ABF bias.\n");
}
if (update_bias) {
// Request calculation of system force (which also checks for availability)
enable(f_cvb_get_system_force);
}
if (apply_bias) {
enable(f_cvb_apply_force);
}
for (size_t i = 0; i < colvars.size(); i++) {
if (colvars[i]->value().type() != colvarvalue::type_scalar) {
cvm::error("Error: ABF bias can only use scalar-type variables.\n");
}
colvars[i]->enable(colvar::task_gradients);
if (update_bias) {
// Request calculation of system force (which also checks for availability)
colvars[i]->enable(colvar::task_system_force);
if (!colvars[i]->tasks[colvar::task_extended_lagrangian]) {
// request computation of Jacobian force
// ultimately, will be done regardless of extended Lagrangian
// and colvar should then just report zero Jacobian force
colvars[i]->enable(colvar::task_Jacobian_force);
// request Jacobian force as part as system force
// except if the user explicitly requires the "silent" Jacobian
// correction AND the colvar has a single component
if (hide_Jacobian) {
if (colvars[i]->n_components() > 1) {
cvm::log("WARNING: colvar \"" + colvars[i]->name
+ "\" has multiple components; reporting its Jacobian forces\n");
colvars[i]->enable(colvar::task_report_Jacobian_force);
}
} else {
colvars[i]->enable(colvar::task_report_Jacobian_force);
}
}
colvars[i]->enable(f_cv_grid);
if (hide_Jacobian) {
colvars[i]->enable(f_cv_hide_Jacobian);
}
// Here we could check for orthogonality of the Cartesian coordinates
@ -176,7 +161,7 @@ colvarbias_abf::~colvarbias_abf()
/// Update the FE gradient, compute and apply biasing force
/// also output data to disk if needed
cvm::real colvarbias_abf::update()
int colvarbias_abf::update()
{
if (cvm::debug()) cvm::log("Updating ABF bias " + this->name);
@ -283,7 +268,7 @@ cvm::real colvarbias_abf::update()
cvm::log("Prepared sample and gradient buffers at step "+cvm::to_str(cvm::step_absolute())+".");
}
return 0.0;
return COLVARS_OK;
}
int colvarbias_abf::replica_share() {