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colvarbias.cpp
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Sun, Jul 13, 09:51

colvarbias.cpp
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// -*- c++ -*-
// 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
// 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.
#include "colvarmodule.h"
#include "colvarvalue.h"
#include "colvarbias.h"
colvarbias::colvarbias(char const *key)
: bias_type(to_lower_cppstr(key))
{
init_cvb_requires();
rank = 1;
has_data = false;
b_output_energy = false;
reset();
state_file_step = 0;
description = "uninitialized " + cvm::to_str(key) + " bias";
}
int colvarbias::init(std::string const &conf)
{
colvarparse::init(conf);
if (name.size() == 0) {
// first initialization
cvm::log("Initializing a new \""+bias_type+"\" instance.\n");
rank = cvm::num_biases_type(bias_type);
get_keyval(conf, "name", name, bias_type+cvm::to_str(rank));
{
colvarbias *bias_with_name = cvm::bias_by_name(this->name);
if (bias_with_name != NULL) {
if ((bias_with_name->rank != this->rank) ||
(bias_with_name->bias_type != this->bias_type)) {
cvm::error("Error: this bias cannot have the same name, \""+this->name+
"\", as another bias.\n", INPUT_ERROR);
return INPUT_ERROR;
}
}
}
description = "bias " + name;
{
// lookup the associated colvars
std::vector<std::string> colvar_names;
if (get_keyval(conf, "colvars", colvar_names)) {
if (num_variables()) {
cvm::error("Error: cannot redefine the colvars that a bias was already defined on.\n",
INPUT_ERROR);
return INPUT_ERROR;
}
for (size_t i = 0; i < colvar_names.size(); i++) {
add_colvar(colvar_names[i]);
}
}
}
if (!num_variables()) {
cvm::error("Error: no collective variables specified.\n", INPUT_ERROR);
return INPUT_ERROR;
}
} else {
cvm::log("Reinitializing bias \""+name+"\".\n");
}
output_prefix = cvm::output_prefix();
get_keyval(conf, "outputEnergy", b_output_energy, b_output_energy);
get_keyval(conf, "timeStepFactor", time_step_factor, 1);
if (time_step_factor < 1) {
cvm::error("Error: timeStepFactor must be 1 or greater.\n");
return COLVARS_ERROR;
}
// Now that children are defined, we can solve dependencies
enable(f_cvb_active);
if (cvm::debug()) print_state();
return COLVARS_OK;
}
int colvarbias::reset()
{
bias_energy = 0.0;
for (size_t i = 0; i < num_variables(); i++) {
colvar_forces[i].reset();
}
return COLVARS_OK;
}
colvarbias::colvarbias()
: colvarparse(), has_data(false)
{}
colvarbias::~colvarbias()
{
colvarbias::clear();
}
int colvarbias::clear()
{
free_children_deps();
// Remove references to this bias from colvars
for (std::vector<colvar *>::iterator cvi = colvars.begin();
cvi != colvars.end();
++cvi) {
for (std::vector<colvarbias *>::iterator bi = (*cvi)->biases.begin();
bi != (*cvi)->biases.end();
++bi) {
if ( *bi == this) {
(*cvi)->biases.erase(bi);
break;
}
}
}
colvarmodule *cv = cvm::main();
// ...and from the colvars module
for (std::vector<colvarbias *>::iterator bi = cv->biases.begin();
bi != cv->biases.end();
++bi) {
if ( *bi == this) {
cv->biases.erase(bi);
break;
}
}
return COLVARS_OK;
}
int colvarbias::add_colvar(std::string const &cv_name)
{
if (colvar *cv = cvm::colvar_by_name(cv_name)) {
if (cvm::debug()) {
cvm::log("Applying this bias to collective variable \""+
cv->name+"\".\n");
}
colvars.push_back(cv);
colvar_forces.push_back(colvarvalue());
colvar_forces.back().type(cv->value()); // make sure each force is initialized to zero
colvar_forces.back().is_derivative(); // colvar constraints are not applied to the force
colvar_forces.back().reset();
cv->biases.push_back(this); // add back-reference to this bias to colvar
if (is_enabled(f_cvb_apply_force)) {
cv->enable(f_cv_gradient);
}
// Add dependency link.
// All biases need at least the value of each colvar
// although possibly not at all timesteps
add_child(cv);
} else {
cvm::error("Error: cannot find a colvar named \""+
cv_name+"\".\n", INPUT_ERROR);
return INPUT_ERROR;
}
return COLVARS_OK;
}
int colvarbias::update()
{
if (cvm::debug()) {
cvm::log("Updating the "+bias_type+" bias \""+this->name+"\".\n");
}
has_data = true;
bias_energy = 0.0;
for (size_t ir = 0; ir < num_variables(); ir++) {
colvar_forces[ir].reset();
}
return COLVARS_OK;
}
void colvarbias::communicate_forces()
{
for (size_t i = 0; i < num_variables(); i++) {
if (cvm::debug()) {
cvm::log("Communicating a force to colvar \""+
variables(i)->name+"\".\n");
}
// Impulse-style multiple timestep
// Note that biases with different values of time_step_factor
// may send forces to the same colvar
// which is why rescaling has to happen now: the colvar is not
// aware of this bias' time_step_factor
variables(i)->add_bias_force(cvm::real(time_step_factor) * colvar_forces[i]);
}
}
int colvarbias::change_configuration(std::string const &conf)
{
cvm::error("Error: change_configuration() not implemented.\n",
COLVARS_NOT_IMPLEMENTED);
return COLVARS_NOT_IMPLEMENTED;
}
cvm::real colvarbias::energy_difference(std::string const &conf)
{
cvm::error("Error: energy_difference() not implemented.\n",
COLVARS_NOT_IMPLEMENTED);
return 0.0;
}
// So far, these are only implemented in colvarbias_abf
int colvarbias::bin_num()
{
cvm::error("Error: bin_num() not implemented.\n");
return COLVARS_NOT_IMPLEMENTED;
}
int colvarbias::current_bin()
{
cvm::error("Error: current_bin() not implemented.\n");
return COLVARS_NOT_IMPLEMENTED;
}
int colvarbias::bin_count(int bin_index)
{
cvm::error("Error: bin_count() not implemented.\n");
return COLVARS_NOT_IMPLEMENTED;
}
int colvarbias::replica_share()
{
cvm::error("Error: replica_share() not implemented.\n");
return COLVARS_NOT_IMPLEMENTED;
}
std::string const colvarbias::get_state_params() const
{
std::ostringstream os;
os << "step " << cvm::step_absolute() << "\n"
<< "name " << this->name << "\n";
return os.str();
}
int colvarbias::set_state_params(std::string const &conf)
{
std::string new_name = "";
if (colvarparse::get_keyval(conf, "name", new_name,
std::string(""), colvarparse::parse_silent) &&
(new_name != this->name)) {
cvm::error("Error: in the state file, the "
"\""+bias_type+"\" block has a different name, \""+new_name+
"\": different system?\n", INPUT_ERROR);
}
if (name.size() == 0) {
cvm::error("Error: \""+bias_type+"\" block within the restart file "
"has no identifiers.\n", INPUT_ERROR);
}
colvarparse::get_keyval(conf, "step", state_file_step,
cvm::step_absolute(), colvarparse::parse_silent);
return COLVARS_OK;
}
std::ostream & colvarbias::write_state(std::ostream &os)
{
if (cvm::debug()) {
cvm::log("Writing state file for bias \""+name+"\"\n");
}
os.setf(std::ios::scientific, std::ios::floatfield);
os.precision(cvm::cv_prec);
os << bias_type << " {\n"
<< " configuration {\n";
std::istringstream is(get_state_params());
std::string line;
while (std::getline(is, line)) {
os << " " << line << "\n";
}
os << " }\n";
write_state_data(os);
os << "}\n\n";
return os;
}
std::istream & colvarbias::read_state(std::istream &is)
{
size_t const start_pos = is.tellg();
std::string key, brace, conf;
if ( !(is >> key) || !(key == bias_type) ||
!(is >> brace) || !(brace == "{") ||
!(is >> colvarparse::read_block("configuration", conf)) ||
(set_state_params(conf) != COLVARS_OK) ) {
cvm::error("Error: in reading state configuration for \""+bias_type+"\" bias \""+
this->name+"\" at position "+
cvm::to_str(is.tellg())+" in stream.\n", INPUT_ERROR);
is.clear();
is.seekg(start_pos, std::ios::beg);
is.setstate(std::ios::failbit);
return is;
}
if (!read_state_data(is)) {
cvm::error("Error: in reading state data for \""+bias_type+"\" bias \""+
this->name+"\" at position "+
cvm::to_str(is.tellg())+" in stream.\n", INPUT_ERROR);
is.clear();
is.seekg(start_pos, std::ios::beg);
is.setstate(std::ios::failbit);
}
is >> brace;
if (brace != "}") {
cvm::error("Error: corrupt restart information for \""+bias_type+"\" bias \""+
this->name+"\": no matching brace at position "+
cvm::to_str(is.tellg())+" in stream.\n");
is.setstate(std::ios::failbit);
}
return is;
}
std::istream & colvarbias::read_state_data_key(std::istream &is, char const *key)
{
size_t const start_pos = is.tellg();
std::string key_in;
if ( !(is >> key_in) ||
!(key_in == to_lower_cppstr(std::string(key))) ) {
cvm::error("Error: in reading restart configuration for "+
bias_type+" bias \""+this->name+"\" at position "+
cvm::to_str(is.tellg())+" in stream.\n", INPUT_ERROR);
is.clear();
is.seekg(start_pos, std::ios::beg);
is.setstate(std::ios::failbit);
return is;
}
return is;
}
std::ostream & colvarbias::write_traj_label(std::ostream &os)
{
os << " ";
if (b_output_energy)
os << " E_"
<< cvm::wrap_string(this->name, cvm::en_width-2);
return os;
}
std::ostream & colvarbias::write_traj(std::ostream &os)
{
os << " ";
if (b_output_energy)
os << " "
<< bias_energy;
return os;
}
// Static members
std::vector<colvardeps::feature *> colvarbias::cvb_features;

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