colvarmodule.cpp
be2d155cef25lammm-devel

colvarmodule.cpp
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			// -- c++ --

			#include <sstream>
			#include <string.h>

			#include "colvarmodule.h"
			#include "colvarparse.h"
			#include "colvarproxy.h"
			#include "colvar.h"
			#include "colvarbias.h"
			#include "colvarbias_abf.h"
			#include "colvarbias_alb.h"
			#include "colvarbias_histogram.h"
			#include "colvarbias_meta.h"
			#include "colvarbias_restraint.h"
			#include "colvarscript.h"


			colvarmodule::colvarmodule(colvarproxy *proxy_in)
			{
			// pointer to the proxy object
			if (proxy == NULL) {
			proxy = proxy_in;
			parse = new colvarparse();
			} else {
			// TODO relax this error to handle multiple molecules in VMD
			// once the module is not static anymore
			cvm::error("Error: trying to allocate the collective "
			"variable module twice.\n");
			return;
			}
			cvm::log(cvm::line_marker);
			cvm::log("Initializing the collective variables module, version "+
			cvm::to_str(COLVARS_VERSION)+".\n");
			cvm::log("Please cite Fiorin et al, Mol Phys 2013:\n "
			"http://dx.doi.org/10.1080/00268976.2013.813594\n"
			"in any publication based on this calculation.\n");

			if (proxy->smp_enabled() == COLVARS_OK) {
			cvm::log("SMP parallelism is available.\n");
			}

			// set initial default values

			// "it_restart" will be set by the input state file, if any;
			// "it" should be updated by the proxy
			colvarmodule::it = colvarmodule::it_restart = 0;
			colvarmodule::it_restart_from_state_file = true;

			colvarmodule::use_scripted_forces = false;

			colvarmodule::b_analysis = false;

			colvarmodule::debug_gradients_step_size = 1.0e-07;

			colvarmodule::rotation::monitor_crossings = false;
			colvarmodule::rotation::crossing_threshold = 1.0e-02;

			colvarmodule::cv_traj_freq = 100;
			colvarmodule::restart_out_freq = proxy->restart_frequency();

			// by default overwrite the existing trajectory file
			colvarmodule::cv_traj_append = false;
			}


			int colvarmodule::read_config_file(char const *config_filename)
			{
			cvm::log(cvm::line_marker);
			cvm::log("Reading new configuration from file \""+
			std::string(config_filename)+"\":\n");

			// open the configfile
			config_s.open(config_filename);
			if (!config_s.is_open()) {
			cvm::error("Error: in opening configuration file \""+
			std::string(config_filename)+"\".\n",
			FILE_ERROR);
			return COLVARS_ERROR;
			}

			// read the config file into a string
			std::string conf = "";
			std::string line;
			while (colvarparse::getline_nocomments(config_s, line)) {
			// Delete lines that contain only white space after removing comments
			if (line.find_first_not_of(colvarparse::white_space) != std::string::npos)
			conf.append(line+"\n");
			}
			config_s.close();

			return parse_config(conf);
			}


			int colvarmodule::read_config_string(std::string const &config_str)
			{
			cvm::log(cvm::line_marker);
			cvm::log("Reading new configuration:\n");
			std::istringstream config_s(config_str);

			// strip the comments away
			std::string conf = "";
			std::string line;
			while (colvarparse::getline_nocomments(config_s, line)) {
			// Delete lines that contain only white space after removing comments
			if (line.find_first_not_of(colvarparse::white_space) != std::string::npos)
			conf.append(line+"\n");
			}
			return parse_config(conf);
			}


			int colvarmodule::parse_config(std::string &conf)
			{
			// parse global options
			if (catch_input_errors(parse_global_params(conf))) {
			return get_error();
			}

			// parse the options for collective variables
			if (catch_input_errors(parse_colvars(conf))) {
			return get_error();
			}

			// parse the options for biases
			if (catch_input_errors(parse_biases(conf))) {
			return get_error();
			}

			// done parsing known keywords, check that all keywords found were valid ones
			if (catch_input_errors(parse->check_keywords(conf, "colvarmodule"))) {
			return get_error();
			}

			cvm::log(cvm::line_marker);
			cvm::log("Collective variables module (re)initialized.\n");
			cvm::log(cvm::line_marker);

			// update any necessary proxy data
			proxy->setup();

			if (cv_traj_os.is_open()) {
			// configuration might have changed, better redo the labels
			write_traj_label(cv_traj_os);
			}

			return get_error();
			}


			int colvarmodule::parse_global_params(std::string const &conf)
			{
			std::string index_file_name;
			if (parse->get_keyval(conf, "indexFile", index_file_name)) {
			read_index_file(index_file_name.c_str());
			}

			parse->get_keyval(conf, "analysis", b_analysis, b_analysis);

			parse->get_keyval(conf, "debugGradientsStepSize", debug_gradients_step_size,
			debug_gradients_step_size,
			colvarparse::parse_silent);

			parse->get_keyval(conf, "monitorEigenvalueCrossing",
			colvarmodule::rotation::monitor_crossings,
			colvarmodule::rotation::monitor_crossings,
			colvarparse::parse_silent);
			parse->get_keyval(conf, "eigenvalueCrossingThreshold",
			colvarmodule::rotation::crossing_threshold,
			colvarmodule::rotation::crossing_threshold,
			colvarparse::parse_silent);

			parse->get_keyval(conf, "colvarsTrajFrequency", cv_traj_freq, cv_traj_freq);
			parse->get_keyval(conf, "colvarsRestartFrequency",
			restart_out_freq, restart_out_freq);

			// if this is true when initializing, it means
			// we are continuing after a reset(): default to true
			parse->get_keyval(conf, "colvarsTrajAppend", cv_traj_append, cv_traj_append);

			parse->get_keyval(conf, "scriptedColvarForces", use_scripted_forces, false);

			parse->get_keyval(conf, "scriptingAfterBiases", scripting_after_biases, true);

			if (use_scripted_forces && !proxy->force_script_defined) {
			cvm::error("User script for scripted colvar forces not found.", INPUT_ERROR);
			}

			return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
			}


			int colvarmodule::parse_colvars(std::string const &conf)
			{
			if (cvm::debug())
			cvm::log("Initializing the collective variables.\n");

			std::string colvar_conf = "";
			size_t pos = 0;
			while (parse->key_lookup(conf, "colvar", colvar_conf, pos)) {

			if (colvar_conf.size()) {
			cvm::log(cvm::line_marker);
			cvm::increase_depth();
			colvars.push_back(new colvar(colvar_conf));
			if (cvm::get_error() \|\|
			((colvars.back())->check_keywords(colvar_conf, "colvar") != COLVARS_OK)) {
			cvm::log("Error while constructing colvar number " +
			cvm::to_str(colvars.size()) + " : deleting.");
			delete colvars.back(); // the colvar destructor updates the colvars array
			return COLVARS_ERROR;
			}
			cvm::decrease_depth();
			} else {
			cvm::error("Error: \"colvar\" keyword found without any configuration.\n", INPUT_ERROR);
			return COLVARS_ERROR;
			}
			cvm::decrease_depth();
			colvar_conf = "";
			}

			if (!colvars.size()) {
			cvm::log("Warning: no collective variables defined.\n");
			}

			if (colvars.size())
			cvm::log(cvm::line_marker);
			cvm::log("Collective variables initialized, "+
			cvm::to_str(colvars.size())+
			" in total.\n");

			return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
			}


			bool colvarmodule::check_new_bias(std::string &conf, char const *key)
			{
			if (cvm::get_error() \|\|
			(biases.back()->check_keywords(conf, key) != COLVARS_OK)) {
			cvm::log("Error while constructing bias number " +
			cvm::to_str(biases.size()) + " : deleting.\n");
			delete biases.back(); // the bias destructor updates the biases array
			return true;
			}
			return false;
			}


			template <class bias_type>
			int colvarmodule::parse_biases_type(std::string const &conf,
			char const *keyword,
			size_t &bias_count)
			{
			std::string bias_conf = "";
			size_t conf_saved_pos = 0;
			while (parse->key_lookup(conf, keyword, bias_conf, conf_saved_pos)) {
			if (bias_conf.size()) {
			cvm::log(cvm::line_marker);
			cvm::increase_depth();
			biases.push_back(new bias_type(keyword));
			biases.back()->init(bias_conf);
			if (cvm::check_new_bias(bias_conf, keyword) != COLVARS_OK) {
			return COLVARS_ERROR;
			}
			cvm::decrease_depth();
			bias_count++;
			} else {
			cvm::error("Error: keyword \""+std::string(keyword)+"\" found without configuration.\n",
			INPUT_ERROR);
			return COLVARS_ERROR;
			}
			bias_conf = "";
			}
			return COLVARS_OK;
			}


			int colvarmodule::parse_biases(std::string const &conf)
			{
			if (cvm::debug())
			cvm::log("Initializing the collective variables biases.\n");

			/// initialize ABF instances
			parse_biases_type<colvarbias_abf>(conf, "abf", n_abf_biases);

			/// initialize adaptive linear biases
			parse_biases_type<colvarbias_alb>(conf, "ALB", n_rest_biases);

			/// initialize harmonic restraints
			parse_biases_type<colvarbias_restraint_harmonic>(conf, "harmonic", n_rest_biases);

			/// initialize histograms
			parse_biases_type<colvarbias_histogram>(conf, "histogram", n_histo_biases);

			/// initialize histogram restraints
			parse_biases_type<colvarbias_restraint_histogram>(conf, "histogramRestraint", n_rest_biases);

			/// initialize linear restraints
			parse_biases_type<colvarbias_restraint_linear>(conf, "linear", n_rest_biases);

			/// initialize metadynamics instances
			parse_biases_type<colvarbias_meta>(conf, "metadynamics", n_meta_biases);

			if (use_scripted_forces) {
			cvm::log(cvm::line_marker);
			cvm::increase_depth();
			cvm::log("User forces script will be run at each bias update.");
			cvm::decrease_depth();
			}

			size_t i;

			for (i = 0; i < biases.size(); i++) {
			biases[i]->enable(colvardeps::f_cvb_active);
			if (cvm::debug())
			biases[i]->print_state();
			}

			size_t n_hist_dep_biases = 0;
			std::vector<std::string> hist_dep_biases_names;
			for (i = 0; i < biases.size(); i++) {
			if (biases[i]->is_enabled(colvardeps::f_cvb_apply_force) &&
			biases[i]->is_enabled(colvardeps::f_cvb_history_dependent)) {
			n_hist_dep_biases++;
			hist_dep_biases_names.push_back(biases[i]->name);
			}
			}
			if (n_hist_dep_biases > 1) {
			cvm::log("WARNING: there are "+cvm::to_str(n_hist_dep_biases)+
			" history-dependent biases with non-zero force parameters:\n"+
			cvm::to_str(hist_dep_biases_names)+"\n"+
			"Please make sure that their forces do not counteract each other.\n");
			}

			if (biases.size() \|\| use_scripted_forces) {
			cvm::log(cvm::line_marker);
			cvm::log("Collective variables biases initialized, "+
			cvm::to_str(biases.size())+" in total.\n");
			} else {
			if (!use_scripted_forces) {
			cvm::log("No collective variables biases were defined.\n");
			}
			}

			return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
			}


			int colvarmodule::catch_input_errors(int result)
			{
			if (result != COLVARS_OK \|\| get_error()) {
			set_error_bits(result);
			set_error_bits(INPUT_ERROR);
			parse->init();
			return get_error();
			}
			return COLVARS_OK;
			}


			colvarbias * colvarmodule::bias_by_name(std::string const &name) {
			for (std::vector<colvarbias *>::iterator bi = biases.begin();
			bi != biases.end();
			bi++) {
			if ((*bi)->name == name) {
			return (*bi);
			}
			}
			return NULL;
			}


			colvar *colvarmodule::colvar_by_name(std::string const &name) {
			for (std::vector<colvar *>::iterator cvi = colvars.begin();
			cvi != colvars.end();
			cvi++) {
			if ((*cvi)->name == name) {
			return (*cvi);
			}
			}
			return NULL;
			}


			int colvarmodule::change_configuration(std::string const &bias_name,
			std::string const &conf)
			{
			// This is deprecated; supported strategy is to delete the bias
			// and parse the new config
			cvm::increase_depth();
			colvarbias *b;
			b = bias_by_name(bias_name);
			if (b == NULL) { cvm::error("Error: bias not found: " + bias_name); }
			b->change_configuration(conf);
			cvm::decrease_depth();
			return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
			}


			std::string colvarmodule::read_colvar(std::string const &name)
			{
			cvm::increase_depth();
			colvar *c;
			std::stringstream ss;
			c = colvar_by_name(name);
			if (c == NULL) { cvm::fatal_error("Error: colvar not found: " + name); }
			ss << c->value();
			cvm::decrease_depth();
			return ss.str();
			}

			cvm::real colvarmodule::energy_difference(std::string const &bias_name,
			std::string const &conf)
			{
			cvm::increase_depth();
			colvarbias *b;
			cvm::real energy_diff = 0.;
			b = bias_by_name(bias_name);
			if (b == NULL) { cvm::fatal_error("Error: bias not found: " + bias_name); }
			energy_diff = b->energy_difference(conf);
			cvm::decrease_depth();
			return energy_diff;
			}

			int colvarmodule::bias_current_bin(std::string const &bias_name)
			{
			cvm::increase_depth();
			int ret;
			colvarbias *b = bias_by_name(bias_name);

			if (b != NULL) {
			ret = b->current_bin();
			} else {
			cvm::error("Error: bias not found.\n");
			ret = COLVARS_ERROR;
			}

			cvm::decrease_depth();
			return ret;
			}

			int colvarmodule::bias_bin_num(std::string const &bias_name)
			{
			cvm::increase_depth();
			int ret;
			colvarbias *b = bias_by_name(bias_name);

			if (b != NULL) {
			ret = b->bin_num();
			} else {
			cvm::error("Error: bias not found.\n");
			ret = COLVARS_ERROR;
			}

			cvm::decrease_depth();
			return ret;
			}

			int colvarmodule::bias_bin_count(std::string const &bias_name, size_t bin_index)
			{
			cvm::increase_depth();
			int ret;
			colvarbias *b = bias_by_name(bias_name);

			if (b != NULL) {
			ret = b->bin_count(bin_index);
			} else {
			cvm::error("Error: bias not found.\n");
			ret = COLVARS_ERROR;
			}

			cvm::decrease_depth();
			return ret;
			}

			int colvarmodule::bias_share(std::string const &bias_name)
			{
			cvm::increase_depth();
			int ret;
			colvarbias *b = bias_by_name(bias_name);

			if (b != NULL) {
			b->replica_share();
			ret = COLVARS_OK;
			} else {
			cvm::error("Error: bias not found.\n");
			ret = COLVARS_ERROR;
			}

			cvm::decrease_depth();
			return ret;
			}


			int colvarmodule::calc()
			{
			int error_code = COLVARS_OK;

			if (cvm::debug()) {
			cvm::log(cvm::line_marker);
			cvm::log("Collective variables module, step no. "+
			cvm::to_str(cvm::step_absolute())+"\n");
			}

			error_code \|= calc_colvars();
			// set biasing forces to zero before biases are calculated and summed over
			for (std::vector<colvar *>::iterator cvi = colvars.begin();
			cvi != colvars.end(); cvi++) {
			(*cvi)->reset_bias_force();
			}
			error_code \|= calc_biases();
			error_code \|= update_colvar_forces();

			if (cvm::b_analysis) {
			error_code \|= analyze();
			}

			// write trajectory files, if needed
			if (cv_traj_freq && cv_traj_name.size()) {
			error_code \|= write_traj_files();
			}

			// write restart files, if needed
			if (restart_out_freq && restart_out_name.size()) {
			error_code \|= write_restart_files();
			}

			return error_code;
			}


			int colvarmodule::calc_colvars()
			{
			if (cvm::debug())
			cvm::log("Calculating collective variables.\n");
			// calculate collective variables and their gradients

			int error_code = COLVARS_OK;
			std::vector<colvar *>::iterator cvi;

			// Determine which colvars are active at this time step
			for (cvi = colvars.begin(); cvi != colvars.end(); cvi++) {
			(cvi)->feature_states[colvardeps::f_cv_active]->enabled = (step_absolute() % (cvi)->get_time_step_factor() == 0);
			}

			// if SMP support is available, split up the work
			if (proxy->smp_enabled() == COLVARS_OK) {

			// first, calculate how much work (currently, how many active CVCs) each colvar has

			colvars_smp.resize(0);
			colvars_smp_items.resize(0);

			colvars_smp.reserve(colvars.size());
			colvars_smp_items.reserve(colvars.size());

			// set up a vector containing all components
			size_t num_colvar_items = 0;
			cvm::increase_depth();
			for (cvi = colvars.begin(); cvi != colvars.end(); cvi++) {

			if (!(*cvi)->is_enabled()) continue;
			error_code \|= (*cvi)->update_cvc_flags();

			size_t num_items = (*cvi)->num_active_cvcs();
			colvars_smp.reserve(colvars_smp.size() + num_items);
			colvars_smp_items.reserve(colvars_smp_items.size() + num_items);
			for (size_t icvc = 0; icvc < num_items; icvc++) {
			colvars_smp.push_back(*cvi);
			colvars_smp_items.push_back(icvc);
			}

			num_colvar_items += num_items;
			}
			cvm::decrease_depth();

			// calculate colvar components in parallel
			error_code \|= proxy->smp_colvars_loop();

			cvm::increase_depth();
			for (cvi = colvars.begin(); cvi != colvars.end(); cvi++) {
			if (!(*cvi)->is_enabled()) continue;
			error_code \|= (*cvi)->collect_cvc_data();
			}
			cvm::decrease_depth();

			} else {

			// calculate colvars one at a time
			cvm::increase_depth();
			for (cvi = colvars.begin(); cvi != colvars.end(); cvi++) {
			if (!(*cvi)->is_enabled()) continue;
			error_code \|= (*cvi)->calc();
			if (cvm::get_error()) {
			return COLVARS_ERROR;
			}
			}
			cvm::decrease_depth();
			}

			error_code \|= cvm::get_error();
			return error_code;
			}


			int colvarmodule::calc_biases()
			{
			// update the biases and communicate their forces to the collective
			// variables
			if (cvm::debug() && biases.size())
			cvm::log("Updating collective variable biases.\n");

			std::vector<colvarbias *>::iterator bi;
			int error_code = COLVARS_OK;

			// if SMP support is available, split up the work
			if (proxy->smp_enabled() == COLVARS_OK) {

			if (use_scripted_forces && !scripting_after_biases) {
			// calculate biases and scripted forces in parallel
			error_code \|= proxy->smp_biases_script_loop();
			} else {
			// calculate biases in parallel
			error_code \|= proxy->smp_biases_loop();
			}

			} else {

			if (use_scripted_forces && !scripting_after_biases) {
			error_code \|= calc_scripted_forces();
			}

			cvm::increase_depth();
			for (bi = biases.begin(); bi != biases.end(); bi++) {
			error_code \|= (*bi)->update();
			if (cvm::get_error()) {
			return COLVARS_ERROR;
			}
			}
			cvm::decrease_depth();
			}

			cvm::real total_bias_energy = 0.0;
			for (bi = biases.begin(); bi != biases.end(); bi++) {
			total_bias_energy += (*bi)->get_energy();
			}

			proxy->add_energy(total_bias_energy);
			return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
			}


			int colvarmodule::update_colvar_forces()
			{
			int error_code = COLVARS_OK;

			std::vector<colvar *>::iterator cvi;
			std::vector<colvarbias *>::iterator bi;

			// sum the forces from all biases for each collective variable
			if (cvm::debug() && biases.size())
			cvm::log("Collecting forces from all biases.\n");
			cvm::increase_depth();
			for (bi = biases.begin(); bi != biases.end(); bi++) {
			(*bi)->communicate_forces();
			if (cvm::get_error()) {
			return COLVARS_ERROR;
			}
			}
			cvm::decrease_depth();

			if (use_scripted_forces && scripting_after_biases) {
			error_code \|= calc_scripted_forces();
			}

			cvm::real total_colvar_energy = 0.0;
			// sum up the forces for each colvar, including wall forces
			// and integrate any internal
			// equation of motion (extended system)
			if (cvm::debug())
			cvm::log("Updating the internal degrees of freedom "
			"of colvars (if they have any).\n");
			cvm::increase_depth();
			for (cvi = colvars.begin(); cvi != colvars.end(); cvi++) {
			// Here we call even inactive colvars, so they accumulate biasing forces
			// as well as update their extended-system dynamics
			total_colvar_energy += (*cvi)->update_forces_energy();
			if (cvm::get_error()) {
			return COLVARS_ERROR;
			}
			}
			cvm::decrease_depth();
			proxy->add_energy(total_colvar_energy);

			// make collective variables communicate their forces to their
			// coupled degrees of freedom (i.e. atoms)
			if (cvm::debug())
			cvm::log("Communicating forces from the colvars to the atoms.\n");
			cvm::increase_depth();
			for (cvi = colvars.begin(); cvi != colvars.end(); cvi++) {
			if ((*cvi)->is_enabled(colvardeps::f_cv_gradient)) {
			if (!(*cvi)->is_enabled()) continue;
			(*cvi)->communicate_forces();
			if (cvm::get_error()) {
			return COLVARS_ERROR;
			}
			}
			}
			cvm::decrease_depth();

			return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
			}


			int colvarmodule::calc_scripted_forces()
			{
			// Run user force script, if provided,
			// potentially adding scripted forces to the colvars
			int res;
			res = proxy->run_force_callback();
			if (res == COLVARS_NOT_IMPLEMENTED) {
			cvm::error("Colvar forces scripts are not implemented.");
			return COLVARS_NOT_IMPLEMENTED;
			}
			if (res != COLVARS_OK) {
			cvm::error("Error running user colvar forces script");
			return COLVARS_ERROR;
			}
			return COLVARS_OK;
			}


			int colvarmodule::write_restart_files()
			{
			if ( (cvm::step_relative() > 0) &&
			((cvm::step_absolute() % restart_out_freq) == 0) ) {
			cvm::log("Writing the state file \""+
			restart_out_name+"\".\n");
			proxy->backup_file(restart_out_name.c_str());
			restart_out_os.open(restart_out_name.c_str());
			if (!restart_out_os.is_open() \|\| !write_restart(restart_out_os))
			cvm::error("Error: in writing restart file.\n");
			restart_out_os.close();
			}

			return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
			}


			int colvarmodule::write_traj_files()
			{
			if (!cv_traj_os.is_open()) {
			open_traj_file(cv_traj_name);
			}

			// write labels in the traj file every 1000 lines and at first timestep
			if ((cvm::step_absolute() % (cv_traj_freq * 1000)) == 0 \|\| cvm::step_relative() == 0) {
			write_traj_label(cv_traj_os);
			}

			if ((cvm::step_absolute() % cv_traj_freq) == 0) {
			write_traj(cv_traj_os);
			}

			if (restart_out_freq && cv_traj_os.is_open()) {
			// flush the trajectory file if we are at the restart frequency
			if ( (cvm::step_relative() > 0) &&
			((cvm::step_absolute() % restart_out_freq) == 0) ) {
			cvm::log("Synchronizing (emptying the buffer of) trajectory file \""+
			cv_traj_name+"\".\n");
			cv_traj_os.flush();
			}
			}

			return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
			}


			int colvarmodule::analyze()
			{
			if (cvm::debug()) {
			cvm::log("colvarmodule::analyze(), step = "+cvm::to_str(it)+".\n");
			}

			if (cvm::step_relative() == 0)
			cvm::log("Performing analysis.\n");

			// perform colvar-specific analysis
			for (std::vector<colvar *>::iterator cvi = colvars.begin();
			cvi != colvars.end();
			cvi++) {
			cvm::increase_depth();
			(*cvi)->analyze();
			cvm::decrease_depth();
			}

			// perform bias-specific analysis
			for (std::vector<colvarbias *>::iterator bi = biases.begin();
			bi != biases.end();
			bi++) {
			cvm::increase_depth();
			(*bi)->analyze();
			cvm::decrease_depth();
			}

			return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
			}


			int colvarmodule::setup()
			{
			if (this->size() == 0) return cvm::get_error();
			// loop over all components of all colvars to reset masses of all groups
			for (std::vector<colvar *>::iterator cvi = colvars.begin();
			cvi != colvars.end(); cvi++) {
			(*cvi)->setup();
			}
			return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
			}


			colvarmodule::~colvarmodule()
			{
			if ((proxy->smp_thread_id() == COLVARS_NOT_IMPLEMENTED) \|\|
			(proxy->smp_thread_id() == 0)) {
			reset();
			delete parse;
			parse = NULL;
			proxy = NULL;
			}
			}


			int colvarmodule::reset()
			{
			parse->init();

			cvm::log("Resetting the Collective Variables Module.\n");

			// Iterate backwards because we are deleting the elements as we go
			for (std::vector<colvarbias *>::reverse_iterator bi = biases.rbegin();
			bi != biases.rend();
			bi++) {
			delete *bi; // the bias destructor updates the biases array
			}
			biases.clear();

			// Iterate backwards because we are deleting the elements as we go
			for (std::vector<colvar *>::reverse_iterator cvi = colvars.rbegin();
			cvi != colvars.rend();
			cvi++) {
			delete *cvi; // the colvar destructor updates the colvars array
			}
			colvars.clear();

			index_groups.clear();
			index_group_names.clear();

			if (cv_traj_os.is_open()) {
			// Do not close file here, as we might not be done with it yet.
			cv_traj_os.flush();
			}

			return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
			}


			int colvarmodule::setup_input()
			{
			if (this->size() == 0) return cvm::get_error();

			std::string restart_in_name("");

			// read the restart configuration, if available
			if (proxy->input_prefix().size()) {
			// read the restart file
			restart_in_name = proxy->input_prefix();
			std::ifstream input_is(restart_in_name.c_str());
			if (!input_is.good()) {
			// try by adding the suffix
			input_is.clear();
			restart_in_name = restart_in_name+std::string(".colvars.state");
			input_is.open(restart_in_name.c_str());
			}

			if (!input_is.good()) {
			cvm::error("Error: in opening input file \""+
			std::string(restart_in_name)+"\".\n",
			FILE_ERROR);
			return COLVARS_ERROR;
			} else {
			cvm::log(cvm::line_marker);
			cvm::log("Restarting from file \""+restart_in_name+"\".\n");
			read_restart(input_is);
			if (cvm::get_error() != COLVARS_OK) {
			return COLVARS_ERROR;
			} else {
			proxy->input_prefix().clear();
			}
			cvm::log(cvm::line_marker);
			}
			}

			return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
			}


			int colvarmodule::setup_output()
			{
			if (this->size() == 0) return cvm::get_error();

			int error_code = COLVARS_OK;

			// output state file (restart)
			restart_out_name = proxy->restart_output_prefix().size() ?
			std::string(proxy->restart_output_prefix()+".colvars.state") :
			std::string("");

			if (restart_out_name.size()) {
			cvm::log("The restart output state file will be \""+restart_out_name+"\".\n");
			}

			output_prefix = proxy->output_prefix();
			if (output_prefix.size()) {
			cvm::log("The final output state file will be \""+
			(output_prefix.size() ?
			std::string(output_prefix+".colvars.state") :
			std::string("colvars.state"))+"\".\n");
			// cvm::log (cvm::line_marker);
			}

			cv_traj_name =
			(output_prefix.size() ?
			std::string(output_prefix+".colvars.traj") :
			std::string(""));

			if (cv_traj_freq && cv_traj_name.size()) {
			error_code \|= open_traj_file(cv_traj_name);
			}

			for (std::vector<colvarbias *>::iterator bi = biases.begin();
			bi != biases.end();
			bi++) {
			error_code \|= (*bi)->setup_output();
			}

			if (error_code != COLVARS_OK \|\| cvm::get_error()) {
			set_error_bits(FILE_ERROR);
			}

			return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
			}


			std::istream & colvarmodule::read_restart(std::istream &is)
			{
			bool warn_total_forces = false;

			{
			// read global restart information
			std::string restart_conf;
			if (is >> colvarparse::read_block("configuration", restart_conf)) {
			if (it_restart_from_state_file) {
			parse->get_keyval(restart_conf, "step",
			it_restart, (size_t) 0,
			colvarparse::parse_silent);
			it = it_restart;
			}
			std::string restart_version;
			parse->get_keyval(restart_conf, "version",
			restart_version, std::string(""),
			colvarparse::parse_silent);
			if (restart_version.size() && (restart_version != std::string(COLVARS_VERSION))) {
			cvm::log("This state file was generated with version "+restart_version+"\n");
			}
			if ((restart_version.size() == 0) \|\| (restart_version.compare(std::string(COLVARS_VERSION)) < 0)) {
			// check for total force change
			if (proxy->total_forces_enabled()) {
			warn_total_forces = true;
			}
			}
			}
			is.clear();
			parse->clear_keyword_registry();
			}

			// colvars restart
			cvm::increase_depth();
			for (std::vector<colvar *>::iterator cvi = colvars.begin();
			cvi != colvars.end();
			cvi++) {
			if ( !((*cvi)->read_restart(is)) ) {
			cvm::error("Error: in reading restart configuration for collective variable \""+
			(*cvi)->name+"\".\n",
			INPUT_ERROR);
			}
			}

			// biases restart
			for (std::vector<colvarbias *>::iterator bi = biases.begin();
			bi != biases.end();
			bi++) {
			if (!((*bi)->read_restart(is))) {
			cvm::error("Error: in reading restart configuration for bias \""+
			(*bi)->name+"\".\n",
			INPUT_ERROR);
			}
			}
			cvm::decrease_depth();

			if (warn_total_forces) {
			cvm::log(cvm::line_marker);
			cvm::log("WARNING:\n");
			std::string const warning("### CHANGES IN THE DEFINITION OF SYSTEM FORCES (NOW TOTAL FORCES)\n\
			\n\
			Starting from the version 2016-08-10 of the Colvars module, \n\
			the role of system forces has been replaced by total forces.\n\
			\n\
			These include all forces acting on a collective variable, whether they\n\
			come from the force field potential or from external terms\n\
			(e.g. restraints), including forces applied by Colvars itself.\n\
			\n\
			In NAMD, forces applied by Colvars, IMD, SMD, TMD, symmetry\n\
			restraints and tclForces are now all counted in the total force.\n\
			\n\
			In LAMMPS, forces applied by Colvars itself are now counted in the total\n\
			force (all forces from other fixes were being counted already).\n\
			\n\
			\n\
			### WHEN IS THIS CHANGE RELEVANT\n\
			\n\
			This change affects results only when (1) outputSystemForce is\n\
			requested or (2) the ABF bias is used. All other usage cases are\n\
			unaffected (colvar restraints, metadynamics, etc).\n\
			\n\
			When system forces are reported (flag: outputSystemForce), their values\n\
			in the output may change, but the physical trajectory is never affected.\n\
			The physical results of ABF calculations may be affected in some cases.\n\
			\n\
			\n\
			### CHANGES TO ABF CALCULATIONS\n\
			\n\
			Compared to previous Colvars versions, the ABF method will now attempt\n\
			to cancel external forces (for example, boundary walls) and it may be\n\
			not possible to resume through a state file a simulation that was\n\
			performed with a previous version.\n\
			\n\
			There are three possible scenarios:\n\
			\n\
			1. No external forces are applied to the atoms used by ABF: results are\n\
			unchanged.\n\
			\n\
			2. Some of the atoms used by ABF experience external forces, but these\n\
			forces are not applied directly to the variables used by ABF\n\
			(e.g. another colvar that uses the same atoms, tclForces, etc): in this\n\
			case, we recommend beginning a new simulation.\n\
			\n\
			3. External forces are applied to one or more of the colvars used by\n\
			ABF, but no other forces are applied to their atoms: you may use the\n\
			subtractAppliedForce keyword inside the corresponding colvars to\n\
			continue the previous simulation.\n\n");
			cvm::log(warning);
			cvm::log(cvm::line_marker);

			// update this ahead of time in this special case
			output_prefix = proxy->output_prefix();
			cvm::log("All output files will now be saved with the prefix \""+output_prefix+".tmp.*\".\n");
			output_prefix = output_prefix+".tmp";
			write_output_files();
			cvm::log(cvm::line_marker);
			cvm::log("Please review the important warning above. After that, you may rename:\n\
			\""+output_prefix+".tmp.colvars.state\"\n\
			to:\n\
			\""+output_prefix+".colvars.state\"\n");
			cvm::error("Exiting with error until issue is addressed.\n", FATAL_ERROR);
			}

			return is;
			}


			int colvarmodule::backup_file(char const *filename)
			{
			return proxy->backup_file(filename);
			}


			int colvarmodule::write_output_files()
			{
			// if this is a simulation run (i.e. not a postprocessing), output data
			// must be written to be able to restart the simulation
			std::string const out_name =
			(output_prefix.size() ?
			std::string(output_prefix+".colvars.state") :
			std::string("colvars.state"));
			cvm::log("Saving collective variables state to \""+out_name+"\".\n");

			std::ostream * os = proxy->output_stream(out_name);
			os->setf(std::ios::scientific, std::ios::floatfield);
			this->write_restart(*os);
			proxy->close_output_stream(out_name);

			cvm::increase_depth();
			for (std::vector<colvar *>::iterator cvi = colvars.begin();
			cvi != colvars.end();
			cvi++) {
			(*cvi)->write_output_files();
			}
			cvm::decrease_depth();

			cvm::increase_depth();
			for (std::vector<colvarbias *>::iterator bi = biases.begin();
			bi != biases.end();
			bi++) {
			(*bi)->write_output_files();
			}
			cvm::decrease_depth();

			if (cv_traj_os.is_open()) {
			// do not close to avoid problems with multiple NAMD runs
			cv_traj_os.flush();
			}

			return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
			}



			int colvarmodule::read_traj(char const *traj_filename,
			long traj_read_begin,
			long traj_read_end)
			{
			cvm::log("Opening trajectory file \""+
			std::string(traj_filename)+"\".\n");
			std::ifstream traj_is(traj_filename);

			while (true) {
			while (true) {

			std::string line("");

			do {
			if (!colvarparse::getline_nocomments(traj_is, line)) {
			cvm::log("End of file \""+std::string(traj_filename)+
			"\" reached, or corrupted file.\n");
			traj_is.close();
			return false;
			}
			} while (line.find_first_not_of(colvarparse::white_space) == std::string::npos);

			std::istringstream is(line);

			if (!(is >> it)) return false;

			if ( (it < traj_read_begin) ) {

			if ((it % 1000) == 0)
			std::cerr << "Skipping trajectory step " << it
			<< " \r";

			continue;

			} else {

			if ((it % 1000) == 0)
			std::cerr << "Reading from trajectory, step = " << it
			<< " \r";

			if ( (traj_read_end > traj_read_begin) &&
			(it > traj_read_end) ) {
			std::cerr << "\n";
			cvm::error("Reached the end of the trajectory, "
			"read_end = "+cvm::to_str(traj_read_end)+"\n",
			FILE_ERROR);
			return COLVARS_ERROR;
			}

			for (std::vector<colvar *>::iterator cvi = colvars.begin();
			cvi != colvars.end();
			cvi++) {
			if (!(*cvi)->read_traj(is)) {
			cvm::error("Error: in reading colvar \""+(*cvi)->name+
			"\" from trajectory file \""+
			std::string(traj_filename)+"\".\n",
			FILE_ERROR);
			return COLVARS_ERROR;
			}
			}

			break;
			}
			}
			}
			return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
			}


			std::ostream & colvarmodule::write_restart(std::ostream &os)
			{
			os.setf(std::ios::scientific, std::ios::floatfield);
			os << "configuration {\n"
			<< " step " << std::setw(it_width)
			<< it << "\n"
			<< " dt " << dt() << "\n"
			<< " version " << std::string(COLVARS_VERSION) << "\n"
			<< "}\n\n";

			cvm::increase_depth();
			for (std::vector<colvar *>::iterator cvi = colvars.begin();
			cvi != colvars.end();
			cvi++) {
			(*cvi)->write_restart(os);
			}

			for (std::vector<colvarbias *>::iterator bi = biases.begin();
			bi != biases.end();
			bi++) {
			(*bi)->write_restart(os);
			}
			cvm::decrease_depth();

			return os;
			}

			int colvarmodule::open_traj_file(std::string const &file_name)
			{
			if (cv_traj_os.is_open()) {
			return COLVARS_OK;
			}

			// (re)open trajectory file
			if (cv_traj_append) {
			cvm::log("Appending to colvar trajectory file \""+file_name+
			"\".\n");
			cv_traj_os.open(file_name.c_str(), std::ios::app);
			} else {
			cvm::log("Writing to colvar trajectory file \""+file_name+
			"\".\n");
			proxy->backup_file(file_name.c_str());
			cv_traj_os.open(file_name.c_str());
			}

			if (!cv_traj_os.is_open()) {
			cvm::error("Error: cannot write to file \""+file_name+"\".\n",
			FILE_ERROR);
			}

			return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
			}

			int colvarmodule::close_traj_file()
			{
			if (cv_traj_os.is_open()) {
			cv_traj_os.close();
			}
			return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
			}

			std::ostream & colvarmodule::write_traj_label(std::ostream &os)
			{
			if (!os.good()) {
			cvm::error("Cannot write to trajectory file.");
			return os;
			}
			os.setf(std::ios::scientific, std::ios::floatfield);

			os << "# " << cvm::wrap_string("step", cvm::it_width-2)
			<< " ";

			cvm::increase_depth();
			for (std::vector<colvar *>::iterator cvi = colvars.begin();
			cvi != colvars.end();
			cvi++) {
			(*cvi)->write_traj_label(os);
			}
			for (std::vector<colvarbias *>::iterator bi = biases.begin();
			bi != biases.end();
			bi++) {
			(*bi)->write_traj_label(os);
			}
			os << "\n";
			if (cvm::debug()) {
			os.flush();
			}
			cvm::decrease_depth();
			return os;
			}

			std::ostream & colvarmodule::write_traj(std::ostream &os)
			{
			os.setf(std::ios::scientific, std::ios::floatfield);

			os << std::setw(cvm::it_width) << it
			<< " ";

			cvm::increase_depth();
			for (std::vector<colvar *>::iterator cvi = colvars.begin();
			cvi != colvars.end();
			cvi++) {
			(*cvi)->write_traj(os);
			}
			for (std::vector<colvarbias *>::iterator bi = biases.begin();
			bi != biases.end();
			bi++) {
			(*bi)->write_traj(os);
			}
			os << "\n";
			if (cvm::debug()) {
			os.flush();
			}
			cvm::decrease_depth();
			return os;
			}


			void cvm::log(std::string const &message)
			{
			size_t const d = depth();
			if (d > 0)
			proxy->log((std::string(2*d, ' '))+message);
			else
			proxy->log(message);
			}


			void cvm::increase_depth()
			{
			(depth())++;
			}


			void cvm::decrease_depth()
			{
			if (depth() > 0) {
			(depth())--;
			}
			}


			size_t & cvm::depth()
			{
			// NOTE: do not call log() or error() here, to avoid recursion
			size_t const nt = proxy->smp_num_threads();
			if (proxy->smp_enabled() == COLVARS_OK) {
			if (depth_v.size() != nt) {
			// update array of depths
			proxy->smp_lock();
			if (depth_v.size() > 0) { depth_s = depth_v[0]; }
			depth_v.clear();
			depth_v.assign(nt, depth_s);
			proxy->smp_unlock();
			}
			return depth_v[proxy->smp_thread_id()];
			}
			return depth_s;
			}


			void colvarmodule::set_error_bits(int code)
			{
			if (code < 0) {
			cvm::fatal_error("Error: set_error_bits() received negative error code.\n");
			return;
			}
			proxy->smp_lock();
			errorCode \|= code \| COLVARS_ERROR;
			proxy->smp_unlock();
			}

			bool colvarmodule::get_error_bit(int code)
			{
			return bool(errorCode & code);
			}

			void colvarmodule::clear_error()
			{
			proxy->smp_lock();
			errorCode = COLVARS_OK;
			proxy->smp_unlock();
			}


			void cvm::error(std::string const &message, int code)
			{
			set_error_bits(code);
			proxy->error(message);
			}


			void cvm::fatal_error(std::string const &message)
			{
			// TODO once all non-fatal errors have been set to be handled by error(),
			// set DELETE_COLVARS here for VMD to handle it
			set_error_bits(FATAL_ERROR);
			proxy->fatal_error(message);
			}


			void cvm::exit(std::string const &message)
			{
			proxy->exit(message);
			}


			int cvm::read_index_file(char const *filename)
			{
			std::ifstream is(filename, std::ios::binary);
			if (!is.good()) {
			cvm::error("Error: in opening index file \""+
			std::string(filename)+"\".\n",
			FILE_ERROR);
			}

			while (is.good()) {
			char open, close;
			std::string group_name;
			if ( (is >> open) && (open == '[') &&
			(is >> group_name) &&
			(is >> close) && (close == ']') ) {
			for (std::list<std::string>::iterator names_i = index_group_names.begin();
			names_i != index_group_names.end();
			names_i++) {
			if (*names_i == group_name) {
			cvm::error("Error: the group name \""+group_name+
			"\" appears in multiple index files.\n",
			FILE_ERROR);
			}
			}
			cvm::index_group_names.push_back(group_name);
			cvm::index_groups.push_back(std::vector<int> ());
			} else {
			cvm::error("Error: in parsing index file \""+
			std::string(filename)+"\".\n",
			INPUT_ERROR);
			}

			int atom_number = 1;
			size_t pos = is.tellg();
			while ( (is >> atom_number) && (atom_number > 0) ) {
			(cvm::index_groups.back()).push_back(atom_number);
			pos = is.tellg();
			}
			is.clear();
			is.seekg(pos, std::ios::beg);
			std::string delim;
			if ( (is >> delim) && (delim == "[") ) {
			// new group
			is.clear();
			is.seekg(pos, std::ios::beg);
			} else {
			break;
			}
			}

			cvm::log("The following index groups were read from the index file \""+
			std::string(filename)+"\":\n");
			std::list<std::string>::iterator names_i = index_group_names.begin();
			std::list<std::vector<int> >::iterator lists_i = index_groups.begin();
			for ( ; names_i != index_group_names.end() ; names_i++, lists_i++) {
			cvm::log(" "+(*names_i)+" ("+cvm::to_str(lists_i->size())+" atoms).\n");
			}
			return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
			}

			int cvm::load_atoms(char const *file_name,
			cvm::atom_group &atoms,
			std::string const &pdb_field,
			double const pdb_field_value)
			{
			return proxy->load_atoms(file_name, atoms, pdb_field, pdb_field_value);
			}

			int cvm::load_coords(char const *file_name,
			std::vector<cvm::atom_pos> &pos,
			const std::vector<int> &indices,
			std::string const &pdb_field,
			double const pdb_field_value)
			{
			// Differentiate between PDB and XYZ files
			// for XYZ files, use CVM internal parser
			// otherwise call proxy function for PDB

			std::string const ext(strlen(file_name) > 4 ? (file_name + (strlen(file_name) - 4)) : file_name);
			if (colvarparse::to_lower_cppstr(ext) == std::string(".xyz")) {
			if ( pdb_field.size() > 0 ) {
			cvm::error("Error: PDB column may not be specified for XYZ coordinate file.\n", INPUT_ERROR);
			return COLVARS_ERROR;
			}
			return cvm::load_coords_xyz(file_name, pos, indices);
			} else {
			return proxy->load_coords(file_name, pos, indices, pdb_field, pdb_field_value);
			}
			}


			int cvm::load_coords_xyz(char const *filename,
			std::vector<atom_pos> &pos,
			const std::vector<int> &indices)
			{
			std::ifstream xyz_is(filename);
			unsigned int natoms;
			char symbol[256];
			std::string line;

			if ( ! (xyz_is >> natoms) ) {
			cvm::error("Error: cannot parse XYZ file "
			+ std::string(filename) + ".\n", INPUT_ERROR);
			}
			// skip comment line
			std::getline(xyz_is, line);
			std::getline(xyz_is, line);
			xyz_is.width(255);
			std::vector<atom_pos>::iterator pos_i = pos.begin();

			if (pos.size() != natoms) { // Use specified indices
			int next = 0; // indices are zero-based
			std::vector<int>::const_iterator index = indices.begin();
			for ( ; pos_i != pos.end() ; pos_i++, index++) {

			while ( next < *index ) {
			std::getline(xyz_is, line);
			next++;
			}
			xyz_is >> symbol;
			xyz_is >> (pos_i)[0] >> (pos_i)[1] >> (*pos_i)[2];
			}
			} else { // Use all positions
			for ( ; pos_i != pos.end() ; pos_i++) {
			xyz_is >> symbol;
			xyz_is >> (pos_i)[0] >> (pos_i)[1] >> (*pos_i)[2];
			}
			}
			return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
			}

			// static pointers
			std::vector<colvar *> colvarmodule::colvars;
			std::vector<colvarbias *> colvarmodule::biases;
			size_t colvarmodule::n_abf_biases = 0;
			size_t colvarmodule::n_rest_biases = 0;
			size_t colvarmodule::n_histo_biases = 0;
			size_t colvarmodule::n_meta_biases = 0;
			colvarproxy *colvarmodule::proxy = NULL;


			// static runtime data
			cvm::real colvarmodule::debug_gradients_step_size = 1.0e-07;
			int colvarmodule::errorCode = 0;
			long colvarmodule::it = 0;
			long colvarmodule::it_restart = 0;
			size_t colvarmodule::restart_out_freq = 0;
			size_t colvarmodule::cv_traj_freq = 0;
			size_t colvarmodule::depth_s = 0;
			std::vector<size_t> colvarmodule::depth_v(0);
			bool colvarmodule::b_analysis = false;
			std::list<std::string> colvarmodule::index_group_names;
			std::list<std::vector<int> > colvarmodule::index_groups;
			bool colvarmodule::use_scripted_forces = false;
			bool colvarmodule::scripting_after_biases = true;
			std::string colvarmodule::output_prefix = "";

			// i/o constants
			size_t const colvarmodule::it_width = 12;
			size_t const colvarmodule::cv_prec = 14;
			size_t const colvarmodule::cv_width = 21;
			size_t const colvarmodule::en_prec = 14;
			size_t const colvarmodule::en_width = 21;
			const char * const colvarmodule::line_marker = (const char *)
			"----------------------------------------------------------------------\n";

lammps/lib/colvars/colvarmodule.cppbe2d155cef25lammm-devel

colvarmodule.cppView Options

lammps/lib/colvars/colvarmodule.cpp
be2d155cef25lammm-devel

colvarmodule.cpp
View Options