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lammps/lib/colvars/colvarcomp.cpp
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colvarcomp.cpp
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/// -*- c++ -*-
#include "colvarmodule.h"
#include "colvarvalue.h"
#include "colvar.h"
#include "colvarcomp.h"
colvar::cvc::cvc()
: sup_coeff(1.0),
sup_np(1),
b_periodic(false),
b_try_scalable(true)
{
init_cvc_requires();
}
colvar::cvc::cvc(std::string const &conf)
: sup_coeff(1.0),
sup_np(1),
b_periodic(false),
b_try_scalable(true)
{
if (cvm::debug())
cvm::log("Initializing cvc base object.\n");
init_cvc_requires();
if (get_keyval(conf, "name", this->name, std::string(""), parse_silent)) {
// Temporary description until child object is initialized
description = "cvc " + name;
} else {
description = "uninitialized cvc";
}
get_keyval(conf, "componentCoeff", sup_coeff, 1.0);
get_keyval(conf, "componentExp", sup_np, 1);
get_keyval(conf, "period", period, 0.0);
get_keyval(conf, "wrapAround", wrap_center, 0.0);
// All cvcs implement this
provide(f_cvc_debug_gradient);
{
bool b_debug_gradient;
get_keyval(conf, "debugGradients", b_debug_gradient, false, parse_silent);
if (b_debug_gradient) enable(f_cvc_debug_gradient);
}
// Attempt scalable calculations when in parallel? (By default yes, if available)
get_keyval(conf, "scalable", b_try_scalable, true);
if (cvm::debug())
cvm::log("Done initializing cvc base object.\n");
}
cvm::atom_group *colvar::cvc::parse_group(std::string const &conf,
char const *group_key,
bool optional)
{
cvm::atom_group *group = NULL;
if (key_lookup(conf, group_key)) {
group = new cvm::atom_group;
group->key = group_key;
if (b_try_scalable) {
if (is_available(f_cvc_scalable_com) && is_available(f_cvc_com_based)) {
enable(f_cvc_scalable_com);
enable(f_cvc_scalable);
group->enable(f_ag_scalable_com);
group->enable(f_ag_scalable);
}
// TODO check for other types of parallelism here
if (is_enabled(f_cvc_scalable)) {
cvm::log("Will enable scalable calculation for group \""+group->key+"\".\n");
} else {
cvm::log("Scalable calculation is not available for group \""+group->key+"\" with the current configuration.\n");
}
}
if (group->parse(conf) == COLVARS_OK) {
atom_groups.push_back(group);
} else {
cvm::error("Error parsing definition for atom group \""+
std::string(group_key)+"\".\n");
}
} else {
if (! optional) {
cvm::error("Error: definition for atom group \""+
std::string(group_key)+"\" not found.\n");
}
}
return group;
}
int colvar::cvc::setup()
{
size_t i;
description = "cvc " + name;
for (i = 0; i < atom_groups.size(); i++) {
add_child((cvm::deps *) atom_groups[i]);
}
if (b_try_scalable && is_available(f_cvc_scalable)) {
enable(f_cvc_scalable);
}
return COLVARS_OK;
}
colvar::cvc::~cvc()
{
remove_all_children();
for (size_t i = 0; i < atom_groups.size(); i++) {
if (atom_groups[i] != NULL) delete atom_groups[i];
}
}
void colvar::cvc::read_data()
{
size_t ig;
for (ig = 0; ig < atom_groups.size(); ig++) {
cvm::atom_group &atoms = *(atom_groups[ig]);
atoms.reset_atoms_data();
atoms.read_positions();
atoms.calc_required_properties();
// each atom group will take care of its own ref_pos_group, if defined
}
//// Don't try to get atom velocities, as no back-end currently implements it
// if (tasks[task_output_velocity] && !tasks[task_fdiff_velocity]) {
// for (i = 0; i < cvcs.size(); i++) {
// for (ig = 0; ig < cvcs[i]->atom_groups.size(); ig++) {
// cvcs[i]->atom_groups[ig]->read_velocities();
// }
// }
// }
}
void colvar::cvc::calc_force_invgrads()
{
cvm::fatal_error("Error: calculation of inverse gradients is not implemented "
"for colvar components of type \""+function_type+"\".\n");
}
void colvar::cvc::calc_Jacobian_derivative()
{
cvm::fatal_error("Error: calculation of inverse gradients is not implemented "
"for colvar components of type \""+function_type+"\".\n");
}
void colvar::cvc::debug_gradients(cvm::atom_group *group)
{
// this function should work for any scalar variable:
// the only difference will be the name of the atom group (here, "group")
// NOTE: this assumes that groups for this cvc are non-overlapping,
// since atom coordinates are modified only within the current group
if (group->b_dummy) return;
cvm::rotation const rot_0 = group->rot;
cvm::rotation const rot_inv = group->rot.inverse();
cvm::real x_0 = x.real_value;
if ((x.type() == colvarvalue::type_vector) && (x.size() == 1)) x_0 = x[0];
// cvm::log("gradients = "+cvm::to_str (gradients)+"\n");
cvm::atom_group *group_for_fit = group->ref_pos_group ? group->ref_pos_group : group;
cvm::atom_pos fit_gradient_sum, gradient_sum;
// print the values of the fit gradients
if (group->b_rotate || group->b_center) {
if (group->b_fit_gradients) {
size_t j;
// fit_gradients are in the simulation frame: we should print them in the rotated frame
cvm::log("Fit gradients:\n");
for (j = 0; j < group_for_fit->fit_gradients.size(); j++) {
cvm::log((group->ref_pos_group ? std::string("refPosGroup") : group->key) +
"[" + cvm::to_str(j) + "] = " +
(group->b_rotate ?
cvm::to_str(rot_0.rotate(group_for_fit->fit_gradients[j])) :
cvm::to_str(group_for_fit->fit_gradients[j])));
}
}
}
// debug the gradients
for (size_t ia = 0; ia < group->size(); ia++) {
// tests are best conducted in the unrotated (simulation) frame
cvm::rvector const atom_grad = (group->b_rotate ?
rot_inv.rotate((*group)[ia].grad) :
(*group)[ia].grad);
gradient_sum += atom_grad;
for (size_t id = 0; id < 3; id++) {
// (re)read original positions
group->read_positions();
// change one coordinate
(*group)[ia].pos[id] += cvm::debug_gradients_step_size;
group->calc_required_properties();
calc_value();
cvm::real x_1 = x.real_value;
if ((x.type() == colvarvalue::type_vector) && (x.size() == 1)) x_1 = x[0];
cvm::log("Atom "+cvm::to_str(ia)+", component "+cvm::to_str(id)+":\n");
cvm::log("dx(actual) = "+cvm::to_str(x_1 - x_0,
21, 14)+"\n");
cvm::real const dx_pred = (group->fit_gradients.size()) ?
(cvm::debug_gradients_step_size * (atom_grad[id] + group->fit_gradients[ia][id])) :
(cvm::debug_gradients_step_size * atom_grad[id]);
cvm::log("dx(interp) = "+cvm::to_str(dx_pred,
21, 14)+"\n");
cvm::log("|dx(actual) - dx(interp)|/|dx(actual)| = "+
cvm::to_str(std::fabs(x_1 - x_0 - dx_pred) /
std::fabs(x_1 - x_0), 12, 5)+"\n");
}
}
if ((group->b_fit_gradients) && (group->ref_pos_group != NULL)) {
cvm::atom_group *ref_group = group->ref_pos_group;
group->read_positions();
group->calc_required_properties();
for (size_t ia = 0; ia < ref_group->size(); ia++) {
// fit gradients are in the unrotated (simulation) frame
cvm::rvector const atom_grad = ref_group->fit_gradients[ia];
fit_gradient_sum += atom_grad;
for (size_t id = 0; id < 3; id++) {
// (re)read original positions
group->read_positions();
ref_group->read_positions();
// change one coordinate
(*ref_group)[ia].pos[id] += cvm::debug_gradients_step_size;
group->calc_required_properties();
calc_value();
cvm::real const x_1 = x.real_value;
cvm::log("refPosGroup atom "+cvm::to_str(ia)+", component "+cvm::to_str (id)+":\n");
cvm::log("dx(actual) = "+cvm::to_str (x_1 - x_0,
21, 14)+"\n");
cvm::real const dx_pred = cvm::debug_gradients_step_size * atom_grad[id];
cvm::log("dx(interp) = "+cvm::to_str (dx_pred,
21, 14)+"\n");
cvm::log ("|dx(actual) - dx(interp)|/|dx(actual)| = "+
cvm::to_str(std::fabs (x_1 - x_0 - dx_pred) /
std::fabs (x_1 - x_0),
12, 5)+
".\n");
}
}
}
cvm::log("Gradient sum: " + cvm::to_str(gradient_sum) +
" Fit gradient sum: " + cvm::to_str(fit_gradient_sum) +
" Total " + cvm::to_str(gradient_sum + fit_gradient_sum));
return;
}
// Static members
std::vector<cvm::deps::feature *> colvar::cvc::cvc_features;
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