colvarbias_abf.cpp
c2430939809elammm-devel

colvarbias_abf.cpp
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			// -- c++ --

			#include "colvarmodule.h"
			#include "colvar.h"
			#include "colvarbias_abf.h"


			colvarbias_abf::colvarbias_abf(char const *key)
			: colvarbias(key),
			system_force(NULL),
			gradients(NULL),
			samples(NULL),
			z_gradients(NULL),
			z_samples(NULL),
			czar_gradients(NULL),
			last_gradients(NULL),
			last_samples(NULL)
			{
			}


			int colvarbias_abf::init(std::string const &conf)
			{
			colvarbias::init(conf);

			provide(f_cvb_history_dependent);

			// TODO relax this in case of VMD plugin
			if (cvm::temperature() == 0.0)
			cvm::log("WARNING: ABF should not be run without a thermostat or at 0 Kelvin!\n");

			// *********** parsing general ABF options *********************

			get_keyval_feature((colvarparse *)this, conf, "applyBias", f_cvb_apply_force, true);
			if (!is_enabled(f_cvb_apply_force)){
			cvm::log("WARNING: ABF biases will not be applied!\n");
			}

			get_keyval(conf, "updateBias", update_bias, true);
			if (update_bias) {
			enable(f_cvb_history_dependent);
			} else {
			cvm::log("WARNING: ABF biases will not be updated!\n");
			}

			get_keyval(conf, "hideJacobian", hide_Jacobian, false);
			if (hide_Jacobian) {
			cvm::log("Jacobian (geometric) forces will be handled internally.\n");
			} else {
			cvm::log("Jacobian (geometric) forces will be included in reported free energy gradients.\n");
			}

			get_keyval(conf, "fullSamples", full_samples, 200);
			if ( full_samples <= 1 ) full_samples = 1;
			min_samples = full_samples / 2;
			// full_samples - min_samples >= 1 is guaranteed

			get_keyval(conf, "inputPrefix", input_prefix, std::vector<std::string>());
			get_keyval(conf, "outputFreq", output_freq, cvm::restart_out_freq);
			get_keyval(conf, "historyFreq", history_freq, 0);
			b_history_files = (history_freq > 0);

			// shared ABF
			get_keyval(conf, "shared", shared_on, false);
			if (shared_on) {
			if (!cvm::replica_enabled() \|\| cvm::replica_num() <= 1)
			cvm::error("Error: shared ABF requires more than one replica.");
			else
			cvm::log("shared ABF will be applied among "+ cvm::to_str(cvm::replica_num()) + " replicas.\n");

			// If shared_freq is not set, we default to output_freq
			get_keyval(conf, "sharedFreq", shared_freq, output_freq);
			}

			// *********** checking the associated colvars *****************

			if (colvars.size() == 0) {
			cvm::error("Error: no collective variables specified for the ABF bias.\n");
			}

			if (update_bias) {
			// Request calculation of total force (which also checks for availability)
			// TODO - change this to a dependency - needs ABF-specific features
			if(enable(f_cvb_get_total_force)) return cvm::get_error();
			}

			bool b_extended = false;
			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(f_cv_grid);
			if (hide_Jacobian) {
			colvars[i]->enable(f_cv_hide_Jacobian);
			}

			// If any colvar is extended-system, we need to collect the extended
			// system gradient
			if (colvars[i]->is_enabled(f_cv_extended_Lagrangian))
			b_extended = true;

			// Here we could check for orthogonality of the Cartesian coordinates
			// and make it just a warning if some parameter is set?
			}

			if (get_keyval(conf, "maxForce", max_force)) {
			if (max_force.size() != colvars.size()) {
			cvm::error("Error: Number of parameters to maxForce does not match number of colvars.");
			}
			for (size_t i = 0; i < colvars.size(); i++) {
			if (max_force[i] < 0.0) {
			cvm::error("Error: maxForce should be non-negative.");
			}
			}
			cap_force = true;
			} else {
			cap_force = false;
			}

			bin.assign(colvars.size(), 0);
			force_bin.assign(colvars.size(), 0);
			system_force = new cvm::real [colvars.size()];

			// Construct empty grids based on the colvars
			if (cvm::debug()) {
			cvm::log("Allocating count and free energy gradient grids.\n");
			}

			samples = new colvar_grid_count(colvars);
			gradients = new colvar_grid_gradient(colvars);
			gradients->samples = samples;
			samples->has_parent_data = true;

			// Data for eABF z-based estimator
			if (b_extended) {
			// CZAR output files for stratified eABF
			get_keyval(conf, "writeCZARwindowFile", b_czar_window_file, false,
			colvarparse::parse_silent);

			z_bin.assign(colvars.size(), 0);
			z_samples = new colvar_grid_count(colvars);
			z_samples->request_actual_value();
			z_gradients = new colvar_grid_gradient(colvars);
			z_gradients->request_actual_value();
			z_gradients->samples = z_samples;
			z_samples->has_parent_data = true;
			czar_gradients = new colvar_grid_gradient(colvars);
			}

			// For shared ABF, we store a second set of grids.
			// This used to be only if "shared" was defined,
			// but now we allow calling share externally (e.g. from Tcl).
			last_samples = new colvar_grid_count(colvars);
			last_gradients = new colvar_grid_gradient(colvars);
			last_gradients->samples = last_samples;
			last_samples->has_parent_data = true;
			shared_last_step = -1;

			// If custom grids are provided, read them
			if ( input_prefix.size() > 0 ) {
			read_gradients_samples();
			}

			cvm::log("Finished ABF setup.\n");

			return COLVARS_OK;
			}

			/// Destructor
			colvarbias_abf::~colvarbias_abf()
			{
			if (samples) {
			delete samples;
			samples = NULL;
			}

			if (gradients) {
			delete gradients;
			gradients = NULL;
			}

			if (z_samples) {
			delete z_samples;
			z_samples = NULL;
			}

			if (z_gradients) {
			delete z_gradients;
			z_gradients = NULL;
			}

			if (czar_gradients) {
			delete czar_gradients;
			czar_gradients = NULL;
			}

			// shared ABF
			// We used to only do this if "shared" was defined,
			// but now we can call shared externally
			if (last_samples) {
			delete last_samples;
			last_samples = NULL;
			}

			if (last_gradients) {
			delete last_gradients;
			last_gradients = NULL;
			}

			if (system_force) {
			delete [] system_force;
			system_force = NULL;
			}

			if (cvm::n_abf_biases > 0)
			cvm::n_abf_biases -= 1;
			}


			/// Update the FE gradient, compute and apply biasing force
			/// also output data to disk if needed

			int colvarbias_abf::update()
			{
			if (cvm::debug()) cvm::log("Updating ABF bias " + this->name);

			if (cvm::step_relative() == 0) {

			// At first timestep, do only:
			// initialization stuff (file operations relying on n_abf_biases
			// compute current value of colvars

			for (size_t i = 0; i < colvars.size(); i++) {
			bin[i] = samples->current_bin_scalar(i);
			}

			} else {

			for (size_t i = 0; i < colvars.size(); i++) {
			bin[i] = samples->current_bin_scalar(i);
			}

			if ( update_bias && samples->index_ok(force_bin) ) {
			// Only if requested and within bounds of the grid...

			for (size_t i = 0; i < colvars.size(); i++) {
			// get total forces (lagging by 1 timestep) from colvars
			// and subtract previous ABF force if necessary
			update_system_force(i);
			}
			gradients->acc_force(force_bin, system_force);
			}
			if ( z_gradients && update_bias ) {
			for (size_t i = 0; i < colvars.size(); i++) {
			z_bin[i] = z_samples->current_bin_scalar(i);
			}
			if ( z_samples->index_ok(z_bin) ) {
			for (size_t i = 0; i < colvars.size(); i++) {
			// If we are outside the range of xi, the force has not been obtained above
			// the function is just an accessor, so cheap to call again anyway
			update_system_force(i);
			}
			z_gradients->acc_force(z_bin, system_force);
			}
			}
			}

			// save bin for next timestep
			force_bin = bin;

			// Reset biasing forces from previous timestep
			for (size_t i = 0; i < colvars.size(); i++) {
			colvar_forces[i].reset();
			}

			// Compute and apply the new bias, if applicable
			if (is_enabled(f_cvb_apply_force) && samples->index_ok(bin)) {

			size_t count = samples->value(bin);
			cvm::real fact = 1.0;

			// Factor that ensures smooth introduction of the force
			if ( count < full_samples ) {
			fact = ( count < min_samples) ? 0.0 :
			(cvm::real(count - min_samples)) / (cvm::real(full_samples - min_samples));
			}

			const cvm::real * grad = &(gradients->value(bin));

			if ( fact != 0.0 ) {
			if ( (colvars.size() == 1) && colvars[0]->periodic_boundaries() ) {
			// Enforce a zero-mean bias on periodic, 1D coordinates
			// in other words: boundary condition is that the biasing potential is periodic
			colvar_forces[0].real_value = fact * (grad[0] / cvm::real(count) - gradients->average());
			} else {
			for (size_t i = 0; i < colvars.size(); i++) {
			// subtracting the mean force (opposite of the FE gradient) means adding the gradient
			colvar_forces[i].real_value = fact * grad[i] / cvm::real(count);
			}
			}
			if (cap_force) {
			for (size_t i = 0; i < colvars.size(); i++) {
			if ( colvar_forces[i].real_value * colvar_forces[i].real_value > max_force[i] * max_force[i] ) {
			colvar_forces[i].real_value = (colvar_forces[i].real_value > 0 ? max_force[i] : -1.0 * max_force[i]);
			}
			}
			}
			}
			}

			// update the output prefix; TODO: move later to setup_output() function
			if ( cvm::n_abf_biases == 1 && cvm::n_meta_biases == 0 ) {
			// This is the only ABF bias
			output_prefix = cvm::output_prefix;
			} else {
			output_prefix = cvm::output_prefix + "." + this->name;
			}

			if (output_freq && (cvm::step_absolute() % output_freq) == 0) {
			if (cvm::debug()) cvm::log("ABF bias trying to write gradients and samples to disk");
			write_gradients_samples(output_prefix);
			}

			if (b_history_files && (cvm::step_absolute() % history_freq) == 0) {
			// file already exists iff cvm::step_relative() > 0
			// otherwise, backup and replace
			write_gradients_samples(output_prefix + ".hist", (cvm::step_relative() > 0));
			}

			if (shared_on && shared_last_step >= 0 && cvm::step_absolute() % shared_freq == 0) {
			// Share gradients and samples for shared ABF.
			replica_share();
			}

			// Prepare for the first sharing.
			if (shared_last_step < 0) {
			// Copy the current gradient and count values into last.
			last_gradients->copy_grid(*gradients);
			last_samples->copy_grid(*samples);
			shared_last_step = cvm::step_absolute();
			cvm::log("Prepared sample and gradient buffers at step "+cvm::to_str(cvm::step_absolute())+".");
			}

			return COLVARS_OK;
			}


			int colvarbias_abf::replica_share() {
			int p;

			if ( !cvm::replica_enabled() ) {
			cvm::error("Error: shared ABF: No replicas.\n");
			return COLVARS_ERROR;
			}
			// We must have stored the last_gradients and last_samples.
			if (shared_last_step < 0 ) {
			cvm::error("Error: shared ABF: Tried to apply shared ABF before any sampling had occurred.\n");
			return COLVARS_ERROR;
			}

			// Share gradients for shared ABF.
			cvm::log("shared ABF: Sharing gradient and samples among replicas at step "+cvm::to_str(cvm::step_absolute()) );

			// Count of data items.
			size_t data_n = gradients->raw_data_num();
			size_t samp_start = data_n*sizeof(cvm::real);
			size_t msg_total = data_n*sizeof(size_t) + samp_start;
			char* msg_data = new char[msg_total];

			if (cvm::replica_index() == 0) {
			// Replica 0 collects the delta gradient and count from the others.
			for (p = 1; p < cvm::replica_num(); p++) {
			// Receive the deltas.
			cvm::replica_comm_recv(msg_data, msg_total, p);

			// Map the deltas from the others into the grids.
			last_gradients->raw_data_in((cvm::real*)(&msg_data[0]));
			last_samples->raw_data_in((size_t*)(&msg_data[samp_start]));

			// Combine the delta gradient and count of the other replicas
			// with Replica 0's current state (including its delta).
			gradients->add_grid( *last_gradients );
			samples->add_grid( *last_samples );
			}

			// Now we must send the combined gradient to the other replicas.
			gradients->raw_data_out((cvm::real*)(&msg_data[0]));
			samples->raw_data_out((size_t*)(&msg_data[samp_start]));
			for (p = 1; p < cvm::replica_num(); p++) {
			cvm::replica_comm_send(msg_data, msg_total, p);
			}

			} else {
			// All other replicas send their delta gradient and count.
			// Calculate the delta gradient and count.
			last_gradients->delta_grid(*gradients);
			last_samples->delta_grid(*samples);

			// Cast the raw char data to the gradient and samples.
			last_gradients->raw_data_out((cvm::real*)(&msg_data[0]));
			last_samples->raw_data_out((size_t*)(&msg_data[samp_start]));
			cvm::replica_comm_send(msg_data, msg_total, 0);

			// We now receive the combined gradient from Replica 0.
			cvm::replica_comm_recv(msg_data, msg_total, 0);
			// We sync to the combined gradient computed by Replica 0.
			gradients->raw_data_in((cvm::real*)(&msg_data[0]));
			samples->raw_data_in((size_t*)(&msg_data[samp_start]));
			}

			// Without a barrier it's possible that one replica starts
			// share 2 when other replicas haven't finished share 1.
			cvm::replica_comm_barrier();
			// Done syncing the replicas.
			delete[] msg_data;

			// Copy the current gradient and count values into last.
			last_gradients->copy_grid(*gradients);
			last_samples->copy_grid(*samples);
			shared_last_step = cvm::step_absolute();

			return COLVARS_OK;
			}

			void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool append)
			{
			std::string samples_out_name = prefix + ".count";
			std::string gradients_out_name = prefix + ".grad";
			std::ios::openmode mode = (append ? std::ios::app : std::ios::out);

			cvm::ofstream samples_os;
			cvm::ofstream gradients_os;

			if (!append) cvm::backup_file(samples_out_name.c_str());
			samples_os.open(samples_out_name.c_str(), mode);
			if (!samples_os.is_open()) {
			cvm::error("Error opening ABF samples file " + samples_out_name + " for writing");
			}
			samples->write_multicol(samples_os);
			samples_os.close();

			if (!append) cvm::backup_file(gradients_out_name.c_str());
			gradients_os.open(gradients_out_name.c_str(), mode);
			if (!gradients_os.is_open()) {
			cvm::error("Error opening ABF gradient file " + gradients_out_name + " for writing");
			}
			gradients->write_multicol(gradients_os);
			gradients_os.close();

			if (colvars.size() == 1) {
			std::string pmf_out_name = prefix + ".pmf";
			if (!append) cvm::backup_file(pmf_out_name.c_str());
			cvm::ofstream pmf_os;
			// Do numerical integration and output a PMF
			pmf_os.open(pmf_out_name.c_str(), mode);
			if (!pmf_os.is_open()) cvm::error("Error opening pmf file " + pmf_out_name + " for writing");
			gradients->write_1D_integral(pmf_os);
			pmf_os << std::endl;
			pmf_os.close();
			}

			if (z_gradients) {
			// Write eABF-related quantities

			std::string z_samples_out_name = prefix + ".zcount";
			cvm::ofstream z_samples_os;

			if (!append) cvm::backup_file(z_samples_out_name.c_str());
			z_samples_os.open(z_samples_out_name.c_str(), mode);
			if (!z_samples_os.is_open()) {
			cvm::error("Error opening eABF z-histogram file " + z_samples_out_name + " for writing");
			}
			z_samples->write_multicol(z_samples_os);
			z_samples_os.close();

			if (b_czar_window_file) {
			std::string z_gradients_out_name = prefix + ".zgrad";
			cvm::ofstream z_gradients_os;

			if (!append) cvm::backup_file(z_gradients_out_name.c_str());
			z_gradients_os.open(z_gradients_out_name.c_str(), mode);
			if (!z_gradients_os.is_open()) {
			cvm::error("Error opening eABF z-gradient file " + z_gradients_out_name + " for writing");
			}
			z_gradients->write_multicol(z_gradients_os);
			z_gradients_os.close();
			}

			// Calculate CZAR estimator of gradients
			for (std::vector<int> ix = czar_gradients->new_index();
			czar_gradients->index_ok(ix); czar_gradients->incr(ix)) {
			for (size_t n = 0; n < czar_gradients->multiplicity(); n++) {
			czar_gradients->set_value(ix, z_gradients->value_output(ix, n)
			- cvm::temperature() * cvm::boltzmann() * z_samples->log_gradient_finite_diff(ix, n),
			n);
			}
			}

			std::string czar_gradients_out_name = prefix + ".czar.grad";
			cvm::ofstream czar_gradients_os;

			if (!append) cvm::backup_file(czar_gradients_out_name.c_str());
			czar_gradients_os.open(czar_gradients_out_name.c_str(), mode);
			if (!czar_gradients_os.is_open()) {
			cvm::error("Error opening CZAR gradient file " + czar_gradients_out_name + " for writing");
			}
			czar_gradients->write_multicol(czar_gradients_os);
			czar_gradients_os.close();

			if (colvars.size() == 1) {
			std::string czar_pmf_out_name = prefix + ".czar.pmf";
			if (!append) cvm::backup_file(czar_pmf_out_name.c_str());
			cvm::ofstream czar_pmf_os;
			// Do numerical integration and output a PMF
			czar_pmf_os.open(czar_pmf_out_name.c_str(), mode);
			if (!czar_pmf_os.is_open()) cvm::error("Error opening CZAR pmf file " + czar_pmf_out_name + " for writing");
			czar_gradients->write_1D_integral(czar_pmf_os);
			czar_pmf_os << std::endl;
			czar_pmf_os.close();
			}
			}
			return;
			}


			// For Tcl implementation of selection rules.
			/// Give the total number of bins for a given bias.
			int colvarbias_abf::bin_num() {
			return samples->number_of_points(0);
			}
			/// Calculate the bin index for a given bias.
			int colvarbias_abf::current_bin() {
			return samples->current_bin_scalar(0);
			}
			/// Give the count at a given bin index.
			int colvarbias_abf::bin_count(int bin_index) {
			if (bin_index < 0 \|\| bin_index >= bin_num()) {
			cvm::error("Error: Tried to get bin count from invalid bin index "+cvm::to_str(bin_index));
			return -1;
			}
			std::vector<int> ix(1,(int)bin_index);
			return samples->value(ix);
			}


			void colvarbias_abf::read_gradients_samples()
			{
			std::string samples_in_name, gradients_in_name, z_samples_in_name, z_gradients_in_name;

			for ( size_t i = 0; i < input_prefix.size(); i++ ) {
			samples_in_name = input_prefix[i] + ".count";
			gradients_in_name = input_prefix[i] + ".grad";
			z_samples_in_name = input_prefix[i] + ".zcount";
			z_gradients_in_name = input_prefix[i] + ".zgrad";
			// For user-provided files, the per-bias naming scheme may not apply

			std::ifstream is;

			cvm::log("Reading sample count from " + samples_in_name + " and gradient from " + gradients_in_name);
			is.open(samples_in_name.c_str());
			if (!is.is_open()) cvm::error("Error opening ABF samples file " + samples_in_name + " for reading");
			samples->read_multicol(is, true);
			is.close();
			is.clear();

			is.open(gradients_in_name.c_str());
			if (!is.is_open()) cvm::error("Error opening ABF gradient file " + gradients_in_name + " for reading");
			gradients->read_multicol(is, true);
			is.close();

			if (z_gradients) {
			// Read eABF z-averaged data for CZAR
			cvm::log("Reading z-histogram from " + z_samples_in_name + " and z-gradient from " + z_gradients_in_name);

			is.clear();
			is.open(z_samples_in_name.c_str());
			if (!is.is_open()) cvm::error("Error opening eABF z-histogram file " + z_samples_in_name + " for reading");
			z_samples->read_multicol(is, true);
			is.close();
			is.clear();

			is.open(z_gradients_in_name.c_str());
			if (!is.is_open()) cvm::error("Error opening eABF z-gradient file " + z_gradients_in_name + " for reading");
			z_gradients->read_multicol(is, true);
			is.close();
			}
			}
			return;
			}


			std::ostream & colvarbias_abf::write_restart(std::ostream& os)
			{

			std::ios::fmtflags flags(os.flags());

			os << "abf {\n"
			<< " configuration {\n"
			<< " name " << this->name << "\n";
			os << " }\n";

			os.setf(std::ios::fmtflags(0), std::ios::floatfield); // default floating-point format
			os << "\nsamples\n";
			samples->write_raw(os, 8);
			os.flags(flags);

			os << "\ngradient\n";
			gradients->write_raw(os, 8);

			if (z_gradients) {
			os.setf(std::ios::fmtflags(0), std::ios::floatfield); // default floating-point format
			os << "\nz_samples\n";
			z_samples->write_raw(os, 8);
			os.flags(flags);
			os << "\nz_gradient\n";
			z_gradients->write_raw(os, 8);
			}

			os << "}\n\n";

			os.flags(flags);
			return os;
			}


			std::istream & colvarbias_abf::read_restart(std::istream& is)
			{
			if ( input_prefix.size() > 0 ) {
			cvm::error("ERROR: cannot provide both inputPrefix and a colvars state file.\n", INPUT_ERROR);
			}

			size_t const start_pos = is.tellg();

			cvm::log("Restarting ABF bias \""+
			this->name+"\".\n");
			std::string key, brace, conf;

			if ( !(is >> key) \|\| !(key == "abf") \|\|
			!(is >> brace) \|\| !(brace == "{") \|\|
			!(is >> colvarparse::read_block("configuration", conf)) ) {
			cvm::log("Error: in reading restart configuration for ABF bias \""+
			this->name+"\" at position "+
			cvm::to_str(is.tellg())+" in stream.\n");
			is.clear();
			is.seekg(start_pos, std::ios::beg);
			is.setstate(std::ios::failbit);
			return is;
			}

			std::string name = "";
			if ( (colvarparse::get_keyval(conf, "name", name, std::string(""), colvarparse::parse_silent)) &&
			(name != this->name) )
			cvm::error("Error: in the restart file, the "
			"\"abf\" block has wrong name(" + name + ")\n");
			if ( name == "" ) {
			cvm::error("Error: \"abf\" block in the restart file has no name.\n");
			}

			if ( !(is >> key) \|\| !(key == "samples")) {
			cvm::log("Error: in reading restart configuration for ABF bias \""+
			this->name+"\" at position "+
			cvm::to_str(is.tellg())+" in stream.\n");
			is.clear();
			is.seekg(start_pos, std::ios::beg);
			is.setstate(std::ios::failbit);
			return is;
			}
			if (! samples->read_raw(is)) {
			is.clear();
			is.seekg(start_pos, std::ios::beg);
			is.setstate(std::ios::failbit);
			return is;
			}

			if ( !(is >> key) \|\| !(key == "gradient")) {
			cvm::log("Error: in reading restart configuration for ABF bias \""+
			this->name+"\" at position "+
			cvm::to_str(is.tellg())+" in stream.\n");
			is.clear();
			is.seekg(start_pos, std::ios::beg);
			is.setstate(std::ios::failbit);
			return is;
			}
			if (! gradients->read_raw(is)) {
			is.clear();
			is.seekg(start_pos, std::ios::beg);
			is.setstate(std::ios::failbit);
			return is;
			}

			if (z_gradients) {
			if ( !(is >> key) \|\| !(key == "z_samples")) {
			cvm::log("Error: in reading restart configuration for ABF bias \""+
			this->name+"\" at position "+
			cvm::to_str(is.tellg())+" in stream.\n");
			is.clear();
			is.seekg(start_pos, std::ios::beg);
			is.setstate(std::ios::failbit);
			return is;
			}
			if (! z_samples->read_raw(is)) {
			is.clear();
			is.seekg(start_pos, std::ios::beg);
			is.setstate(std::ios::failbit);
			return is;
			}

			if ( !(is >> key) \|\| !(key == "z_gradient")) {
			cvm::log("Error: in reading restart configuration for ABF bias \""+
			this->name+"\" at position "+
			cvm::to_str(is.tellg())+" in stream.\n");
			is.clear();
			is.seekg(start_pos, std::ios::beg);
			is.setstate(std::ios::failbit);
			return is;
			}
			if (! z_gradients->read_raw(is)) {
			is.clear();
			is.seekg(start_pos, std::ios::beg);
			is.setstate(std::ios::failbit);
			return is;
			}
			}
			is >> brace;
			if (brace != "}") {
			cvm::error("Error: corrupt restart information for ABF bias \""+
			this->name+"\": no matching brace at position "+
			cvm::to_str(is.tellg())+" in the restart file.\n");
			is.setstate(std::ios::failbit);
			}
			return is;
			}

lammps/lib/colvars/colvarbias_abf.cppc2430939809elammm-devel

colvarbias_abf.cppView Options

lammps/lib/colvars/colvarbias_abf.cpp
c2430939809elammm-devel

colvarbias_abf.cpp
View Options