From 0c005f5cb0d9aecae9c5af910bbcc218fc72f996 Mon Sep 17 00:00:00 2001 From: Giacomo Fiorin Date: Wed, 2 May 2018 14:57:41 -0400 Subject: [PATCH] Small fixes to Colvars library MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Primarily a list of small fixes, combined with cosmetic changes and cleanups in several files. 6d0c917 2018-04-29 Fix missing deallocation of output stream object (reported by HanatoK) [Giacomo Fiorin] c92d369 2018-04-17 Do not test for atom group size [Jérôme Hénin] 431e52a 2018-04-06 Allow scripted/custom colvars to be periodic [Jérôme Hénin] 81d391f 2018-04-05 Split colvarcomp constructor into POD constructor + init() function [Giacomo Fiorin] 9b85d5f 2018-03-13 Fix issue with out-of-order atom selections; clarify format for ref positions [Giacomo Fiorin] 0e0ed37 2018-03-07 Support triclinic unit cells in VMD, clean up PBC functions [Giacomo Fiorin] eed97c9 2018-02-24 Obtain integer version number from version string [Giacomo Fiorin] c17f3cd 2018-02-23 Write trajectory labels only when needed [Giacomo Fiorin] --- doc/src/PDF/colvars-refman-lammps.pdf | Bin 608198 -> 588670 bytes lib/colvars/colvar.cpp | 53 ++- lib/colvars/colvar.h | 1 + lib/colvars/colvaratoms.cpp | 59 ++-- lib/colvars/colvaratoms.h | 38 ++- lib/colvars/colvarbias_abf.cpp | 17 +- lib/colvars/colvarcomp.cpp | 46 ++- lib/colvars/colvarcomp.h | 12 +- lib/colvars/colvarcomp_distances.cpp | 30 +- lib/colvars/colvarcomp_rotations.cpp | 7 +- lib/colvars/colvardeps.cpp | 2 +- lib/colvars/colvargrid.cpp | 15 +- lib/colvars/colvarmodule.cpp | 157 +++++---- lib/colvars/colvarmodule.h | 71 ++-- lib/colvars/colvarproxy.cpp | 91 +++++- lib/colvars/colvarproxy.h | 80 ++++- lib/colvars/colvars_version.h | 2 +- lib/colvars/colvartypes.h | 308 ++++++++---------- src/USER-COLVARS/colvarproxy_lammps.cpp | 59 ++-- src/USER-COLVARS/colvarproxy_lammps.h | 7 +- src/USER-COLVARS/colvarproxy_lammps_version.h | 2 +- 21 files changed, 605 insertions(+), 452 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-} colvar::colvar() @@ -34,6 +29,15 @@ colvar::colvar() } +namespace { + /// Compare two cvcs using their names + /// Used to sort CVC array in scripted coordinates + bool compare(colvar::cvc *i, colvar::cvc *j) + { + return i->name < j->name; + } +} + int colvar::init(std::string const &conf) { cvm::log("Initializing a new collective variable.\n"); @@ -143,6 +147,9 @@ int colvar::init(std::string const &conf) x.type(cvc_value); x_reported.type(cvc_value); } + + set_enabled(f_cv_scalar, (value().type() == colvarvalue::type_scalar)); + // If using scripted biases, any colvar may receive bias forces // and will need its gradient if (cvm::scripted_forces()) { @@ -198,6 +205,7 @@ int colvar::init(std::string const &conf) if (is_enabled(f_cv_homogeneous) && cvcs[0]->b_periodic) { // TODO make this a CVC feature bool b_periodic = true; period = cvcs[0]->period; + wrap_center = cvcs[0]->wrap_center; for (i = 1; i < cvcs.size(); i++) { if (!cvcs[i]->b_periodic || cvcs[i]->period != period) { b_periodic = false; @@ -211,6 +219,14 @@ int colvar::init(std::string const &conf) set_enabled(f_cv_periodic, b_periodic); } + // Allow scripted/custom functions to be defined as periodic + if ( (is_enabled(f_cv_scripted) || is_enabled(f_cv_custom_function)) && is_enabled(f_cv_scalar) ) { + if (get_keyval(conf, "period", period, 0.)) { + set_enabled(f_cv_periodic, true); + get_keyval(conf, "wrapAround", wrap_center, 0.); + } + } + // check that cvcs are compatible for (i = 0; i < cvcs.size(); i++) { @@ -443,8 +459,6 @@ int colvar::init_grid_parameters(std::string const &conf) upper_boundary.type(value()); upper_wall.type(value()); - set_enabled(f_cv_scalar, (value().type() == colvarvalue::type_scalar)); - if (is_enabled(f_cv_scalar)) { if (get_keyval(conf, "lowerBoundary", lower_boundary, lower_boundary)) { @@ -1503,7 +1517,7 @@ cvm::real colvar::update_forces_energy() vr += (0.5 * dt) * f_ext / ext_mass; xr += dt * vr; xr.apply_constraints(); - if (this->is_enabled(f_cv_periodic)) this->wrap(xr); + this->wrap(xr); } // Now adding the force on the actual colvar (for those biases that @@ -1714,9 +1728,18 @@ colvarvalue colvar::dist2_rgrad(colvarvalue const &x1, void colvar::wrap(colvarvalue &x) const { - if (is_enabled(f_cv_homogeneous)) { - (cvcs[0])->wrap(x); + if ( !is_enabled(f_cv_periodic) ) { + return; } + + if ( is_enabled(f_cv_scripted) || is_enabled(f_cv_custom_function) ) { + // Scripted functions do their own wrapping, as cvcs might not be periodic + cvm::real shift = std::floor((x.real_value - wrap_center) / period + 0.5); + x.real_value -= shift * period; + } else { + cvcs[0]->wrap(x); + } + return; } @@ -2244,7 +2267,7 @@ void colvar::calc_runave() runave.type(value().type()); runave.reset(); - // first-step operations + // first-step operationsf if (cvm::debug()) cvm::log("Colvar \""+this->name+ diff --git a/lib/colvars/colvar.h b/lib/colvars/colvar.h index 32c329460d..271231fb2a 100644 --- a/lib/colvars/colvar.h +++ b/lib/colvars/colvar.h @@ -216,6 +216,7 @@ public: /// Period, if this variable is periodic cvm::real period; + cvm::real wrap_center; /// \brief Expand the boundaries of multiples of width, to keep the diff --git a/lib/colvars/colvaratoms.cpp b/lib/colvars/colvaratoms.cpp index 1be6f42e59..c8dcfc0766 100644 --- a/lib/colvars/colvaratoms.cpp +++ b/lib/colvars/colvaratoms.cpp @@ -7,6 +7,10 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. +#include +#include +#include + #include "colvarmodule.h" #include "colvarproxy.h" #include "colvarparse.h" @@ -436,7 +440,7 @@ int cvm::atom_group::parse(std::string const &group_conf) } bool b_print_atom_ids = false; - get_keyval(group_conf, "printAtomIDs", b_print_atom_ids, false, colvarparse::parse_silent); + get_keyval(group_conf, "printAtomIDs", b_print_atom_ids, false); // Calculate all required properties (such as total mass) setup(); @@ -715,13 +719,10 @@ int cvm::atom_group::parse_fitting_options(std::string const &group_conf) "if provided, must be non-zero.\n", INPUT_ERROR); return COLVARS_ERROR; } - } else { - // if not, rely on existing atom indices for the group - group_for_fit->create_sorted_ids(); - ref_pos.resize(group_for_fit->size()); } - cvm::load_coords(ref_pos_file.c_str(), ref_pos, group_for_fit->sorted_ids, + ref_pos.resize(group_for_fit->size()); + cvm::load_coords(ref_pos_file.c_str(), &ref_pos, group_for_fit, ref_pos_col, ref_pos_col_value); } @@ -789,33 +790,39 @@ void cvm::atom_group::do_feature_side_effects(int id) } -int cvm::atom_group::create_sorted_ids(void) +int cvm::atom_group::create_sorted_ids() { // Only do the work if the vector is not yet populated - if (sorted_ids.size()) + if (sorted_atoms_ids.size()) return COLVARS_OK; - std::list temp_id_list; - for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) { - temp_id_list.push_back(ai->id); + // Sort the internal IDs + std::list sorted_atoms_ids_list; + for (size_t i = 0; i < this->size(); i++) { + sorted_atoms_ids_list.push_back(atoms_ids[i]); } - temp_id_list.sort(); - temp_id_list.unique(); - if (temp_id_list.size() != this->size()) { - cvm::error("Error: duplicate atom IDs in atom group? (found " + - cvm::to_str(temp_id_list.size()) + - " unique atom IDs instead of" + - cvm::to_str(this->size()) + ").\n"); - return COLVARS_ERROR; + sorted_atoms_ids_list.sort(); + sorted_atoms_ids_list.unique(); + if (sorted_atoms_ids_list.size() != this->size()) { + return cvm::error("Error: duplicate atom IDs in atom group? (found " + + cvm::to_str(sorted_atoms_ids_list.size()) + + " unique atom IDs instead of " + + cvm::to_str(this->size()) + ").\n", BUG_ERROR); } - sorted_ids = std::vector (temp_id_list.size()); - unsigned int id_i = 0; - std::list::iterator li; - for (li = temp_id_list.begin(); li != temp_id_list.end(); ++li) { - sorted_ids[id_i] = *li; - id_i++; + + // Compute map between sorted and unsorted elements + sorted_atoms_ids.resize(this->size()); + sorted_atoms_ids_map.resize(this->size()); + std::list::iterator lsii = sorted_atoms_ids_list.begin(); + size_t ii = 0; + for ( ; ii < this->size(); lsii++, ii++) { + sorted_atoms_ids[ii] = *lsii; + size_t const pos = std::find(atoms_ids.begin(), atoms_ids.end(), *lsii) - + atoms_ids.begin(); + sorted_atoms_ids_map[ii] = pos; } - return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK); + + return COLVARS_OK; } diff --git a/lib/colvars/colvaratoms.h b/lib/colvars/colvaratoms.h index 0dda6ab792..93ae594aae 100644 --- a/lib/colvars/colvaratoms.h +++ b/lib/colvars/colvaratoms.h @@ -227,9 +227,16 @@ protected: /// \brief Array of atom objects std::vector atoms; - /// \brief Array of atom identifiers for the MD program (0-based) + /// \brief Internal atom IDs for host code std::vector atoms_ids; + /// Sorted list of internal atom IDs (populated on-demand by + /// create_sorted_ids); used to read coordinate files + std::vector sorted_atoms_ids; + + /// Map entries of sorted_atoms_ids onto the original positions in the group + std::vector sorted_atoms_ids_map; + /// \brief Dummy atom position cvm::atom_pos dummy_atom_pos; @@ -273,19 +280,34 @@ public: return atoms.size(); } - std::string const print_atom_ids() const; - /// \brief If this option is on, this group merely acts as a wrapper /// for a fixed position; any calls to atoms within or to /// functions that return disaggregated data will fail bool b_dummy; - /// Sorted list of zero-based (internal) atom ids - /// (populated on-demand by create_sorted_ids) - std::vector sorted_ids; + /// Internal atom IDs (populated during initialization) + inline std::vector const &ids() const + { + return atoms_ids; + } - /// Allocates and populates the sorted list of atom ids - int create_sorted_ids(void); + std::string const print_atom_ids() const; + + /// Allocates and populates sorted_ids and sorted_ids_map + int create_sorted_ids(); + + /// Sorted internal atom IDs (populated on-demand by create_sorted_ids); + /// used to read coordinate files + inline std::vector const &sorted_ids() const + { + return sorted_atoms_ids; + } + + /// Map entries of sorted_atoms_ids onto the original positions in the group + inline std::vector const &sorted_ids_map() const + { + return sorted_atoms_ids_map; + } /// Detect whether two groups share atoms /// If yes, returns 1-based number of a common atom; else, returns 0 diff --git a/lib/colvars/colvarbias_abf.cpp b/lib/colvars/colvarbias_abf.cpp index b3b5b3eb16..771955a4fa 100644 --- a/lib/colvars/colvarbias_abf.cpp +++ b/lib/colvars/colvarbias_abf.cpp @@ -17,17 +17,17 @@ colvarbias_abf::colvarbias_abf(char const *key) : colvarbias(key), b_UI_estimator(false), b_CZAR_estimator(false), + pabf_freq(0), system_force(NULL), gradients(NULL), - pmf(NULL), samples(NULL), + pmf(NULL), z_gradients(NULL), z_samples(NULL), czar_gradients(NULL), czar_pmf(NULL), last_gradients(NULL), - last_samples(NULL), - pabf_freq(0) + last_samples(NULL) { } @@ -315,8 +315,6 @@ colvarbias_abf::~colvarbias_abf() int colvarbias_abf::update() { - int iter; - if (cvm::debug()) cvm::log("Updating ABF bias " + this->name); size_t i; @@ -368,7 +366,12 @@ int colvarbias_abf::update() if ( b_integrate ) { if ( pabf_freq && cvm::step_relative() % pabf_freq == 0 ) { cvm::real err; - iter = pmf->integrate(integrate_steps, integrate_tol, err); + int iter = pmf->integrate(integrate_steps, integrate_tol, err); + if ( iter == integrate_steps ) { + cvm::log("Warning: PMF integration did not converge to " + cvm::to_str(integrate_tol) + + " in " + cvm::to_str(integrate_steps) + + " steps. Residual error: " + cvm::to_str(err)); + } pmf->set_zero_minimum(); // TODO: do this only when necessary } } @@ -485,7 +488,6 @@ int colvarbias_abf::update() int colvarbias_abf::replica_share() { - int p; if ( !cvm::replica_enabled() ) { cvm::error("Error: shared ABF: No replicas.\n"); @@ -507,6 +509,7 @@ int colvarbias_abf::replica_share() { char* msg_data = new char[msg_total]; if (cvm::replica_index() == 0) { + int p; // Replica 0 collects the delta gradient and count from the others. for (p = 1; p < cvm::replica_num(); p++) { // Receive the deltas. diff --git a/lib/colvars/colvarcomp.cpp b/lib/colvars/colvarcomp.cpp index 589de1d32a..c717e8f4c6 100644 --- a/lib/colvars/colvarcomp.cpp +++ b/lib/colvars/colvarcomp.cpp @@ -21,6 +21,9 @@ colvar::cvc::cvc() b_try_scalable(true) { init_cvc_requires(); + sup_coeff = 1.0; + period = 0.0; + wrap_center = 0.0; } @@ -30,40 +33,47 @@ colvar::cvc::cvc(std::string const &conf) b_periodic(false), b_try_scalable(true) { + init_cvc_requires(); + sup_coeff = 1.0; + period = 0.0; + wrap_center = 0.0; + init(conf); +} + + +int colvar::cvc::init(std::string const &conf) +{ + int error_code = COLVARS_OK; if (cvm::debug()) cvm::log("Initializing cvc base object.\n"); - init_cvc_requires(); - - if (get_keyval(conf, "name", this->name, std::string(""), parse_silent)) { + get_keyval(conf, "name", this->name, this->name); + if (name.size() > 0) { // 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, "componentCoeff", sup_coeff, sup_coeff); + get_keyval(conf, "componentExp", sup_np, sup_np); - get_keyval(conf, "period", period, 0.0); - get_keyval(conf, "wrapAround", wrap_center, 0.0); + get_keyval(conf, "period", period, period); + get_keyval(conf, "wrapAround", wrap_center, wrap_center); - get_keyval_feature((colvarparse *)this, conf, "debugGradients", + get_keyval_feature(dynamic_cast(this), conf, "debugGradients", f_cvc_debug_gradient, false, parse_silent); - { - bool b_no_PBC = false; - get_keyval(conf, "forceNoPBC", b_no_PBC, false); - if (b_no_PBC) { - disable(f_cvc_pbc_minimum_image); - } else { - enable(f_cvc_pbc_minimum_image); - } - // this does not use get_keyval_feature() only for backward compatibility + bool b_no_PBC = !is_enabled(f_cvc_pbc_minimum_image); // Enabled by default + get_keyval(conf, "forceNoPBC", b_no_PBC, b_no_PBC); + if (b_no_PBC) { + disable(f_cvc_pbc_minimum_image); + } else { + enable(f_cvc_pbc_minimum_image); } // Attempt scalable calculations when in parallel? (By default yes, if available) - get_keyval(conf, "scalable", b_try_scalable, true); + get_keyval(conf, "scalable", b_try_scalable, b_try_scalable); if (cvm::debug()) cvm::log("Done initializing cvc base object.\n"); diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h index 52078a3a30..b5c3b16098 100644 --- a/lib/colvars/colvarcomp.h +++ b/lib/colvars/colvarcomp.h @@ -98,12 +98,14 @@ public: /// \brief Constructor /// - /// At least one constructor which reads a string should be defined - /// for every class inheriting from cvc \param conf Contents - /// of the configuration file pertaining to this \link cvc - /// \endlink + /// Calls the init() function of the class cvc(std::string const &conf); + /// An init function should be defined for every class inheriting from cvc + /// \param conf Contents of the configuration file pertaining to this \link + /// cvc \endlink + virtual int init(std::string const &conf); + /// \brief Within the constructor, make a group parse its own /// options from the provided configuration string /// Returns reference to new group @@ -231,7 +233,7 @@ public: virtual colvarvalue dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const; - /// \brief Wrapp value (for periodic/symmetric cvcs) + /// \brief Wrap value (for periodic/symmetric cvcs) virtual void wrap(colvarvalue &x) const; /// \brief Pointers to all atom groups, to let colvars collect info diff --git a/lib/colvars/colvarcomp_distances.cpp b/lib/colvars/colvarcomp_distances.cpp index 9911f4c87e..57b2a9a625 100644 --- a/lib/colvars/colvarcomp_distances.cpp +++ b/lib/colvars/colvarcomp_distances.cpp @@ -148,7 +148,7 @@ void colvar::distance_vec::apply_force(colvarvalue const &force) cvm::real colvar::distance_vec::dist2(colvarvalue const &x1, colvarvalue const &x2) const { - return cvm::position_dist2(x1.rvector_value, x2.rvector_value); + return (cvm::position_distance(x1.rvector_value, x2.rvector_value)).norm2(); } @@ -192,7 +192,7 @@ colvar::distance_z::distance_z(std::string const &conf) // this group is optional ref2 = parse_group(conf, "ref2", true); - if (ref2 && ref2->size()) { + if ( ref2 ) { cvm::log("Using axis joining the centers of mass of groups \"ref\" and \"ref2\""); fixed_axis = false; if (key_lookup(conf, "axis")) @@ -306,7 +306,7 @@ void colvar::distance_z::apply_force(colvarvalue const &force) if (!ref1->noforce) ref1->apply_colvar_force(force.real_value); - if (ref2 && ref2->size() && !ref2->noforce) + if (ref2 && !ref2->noforce) ref2->apply_colvar_force(force.real_value); if (!main->noforce) @@ -464,7 +464,7 @@ void colvar::distance_xy::apply_force(colvarvalue const &force) if (!ref1->noforce) ref1->apply_colvar_force(force.real_value); - if (ref2 && ref2->size() && !ref2->noforce) + if (ref2 && !ref2->noforce) ref2->apply_colvar_force(force.real_value); if (!main->noforce) @@ -979,14 +979,12 @@ colvar::rmsd::rmsd(std::string const &conf) "if provided, must be non-zero.\n"); return; } - } else { - // if not, rely on existing atom indices for the group - atoms->create_sorted_ids(); - ref_pos.resize(atoms->size()); } - cvm::load_coords(ref_pos_file.c_str(), ref_pos, atoms->sorted_ids, - ref_pos_col, ref_pos_col_value); + ref_pos.resize(atoms->size()); + + cvm::load_coords(ref_pos_file.c_str(), &ref_pos, atoms, + ref_pos_col, ref_pos_col_value); } } @@ -1172,13 +1170,11 @@ colvar::eigenvector::eigenvector(std::string const &conf) "if provided, must be non-zero.\n"); return; } - } else { - // if not, use atom indices - atoms->create_sorted_ids(); } ref_pos.resize(atoms->size()); - cvm::load_coords(file_name.c_str(), ref_pos, atoms->sorted_ids, file_col, file_col_value); + cvm::load_coords(file_name.c_str(), &ref_pos, atoms, + file_col, file_col_value); } } @@ -1249,13 +1245,11 @@ colvar::eigenvector::eigenvector(std::string const &conf) cvm::error("Error: vectorColValue, if provided, must be non-zero.\n"); return; } - } else { - // if not, use atom indices - atoms->create_sorted_ids(); } eigenvec.resize(atoms->size()); - cvm::load_coords(file_name.c_str(), eigenvec, atoms->sorted_ids, file_col, file_col_value); + cvm::load_coords(file_name.c_str(), &eigenvec, atoms, + file_col, file_col_value); } } diff --git a/lib/colvars/colvarcomp_rotations.cpp b/lib/colvars/colvarcomp_rotations.cpp index 2650a9fe18..498ef7c2f5 100644 --- a/lib/colvars/colvarcomp_rotations.cpp +++ b/lib/colvars/colvarcomp_rotations.cpp @@ -50,12 +50,11 @@ colvar::orientation::orientation(std::string const &conf) "if provided, must be non-zero.\n"); return; } - } else { - // if not, use atom indices - atoms->create_sorted_ids(); } + ref_pos.resize(atoms->size()); - cvm::load_coords(file_name.c_str(), ref_pos, atoms->sorted_ids, file_col, file_col_value); + cvm::load_coords(file_name.c_str(), &ref_pos, atoms, + file_col, file_col_value); } } diff --git a/lib/colvars/colvardeps.cpp b/lib/colvars/colvardeps.cpp index a058ad55c2..80bd6670d3 100644 --- a/lib/colvars/colvardeps.cpp +++ b/lib/colvars/colvardeps.cpp @@ -549,7 +549,7 @@ void colvardeps::init_cv_requires() { f_req_exclude(f_cv_custom_function, f_cv_scripted); init_feature(f_cv_periodic, "periodic", f_type_static); - f_req_self(f_cv_periodic, f_cv_homogeneous); + f_req_self(f_cv_periodic, f_cv_scalar); init_feature(f_cv_scalar, "scalar", f_type_static); init_feature(f_cv_linear, "linear", f_type_static); init_feature(f_cv_homogeneous, "homogeneous", f_type_static); diff --git a/lib/colvars/colvargrid.cpp b/lib/colvars/colvargrid.cpp index 1ac4aae133..407b336afd 100644 --- a/lib/colvars/colvargrid.cpp +++ b/lib/colvars/colvargrid.cpp @@ -329,7 +329,6 @@ void integrate_potential::update_div_local(const std::vector &ix0) const int linear_index = address(ix0); int i, j, k; std::vector ix = ix0; - const cvm::real * g; if (nd == 2) { // gradients at grid points surrounding the current scalar grid point @@ -783,7 +782,7 @@ void integrate_potential::atimes(const std::vector &A, std::vector &b, std::vector &x) { - for (size_t i=0; i &b, std::ve iter=0; atimes(x,r); - for (j=0;j &b, std::ve bkden = 1.0; while (iter < itmax) { ++iter; - for (bknum=0.0,j=0;jget_version_from_string(COLVARS_VERSION); } else { // TODO relax this error to handle multiple molecules in VMD // once the module is not static anymore @@ -58,22 +58,24 @@ colvarmodule::colvarmodule(colvarproxy *proxy_in) // "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; + use_scripted_forces = false; + scripting_after_biases = false; - colvarmodule::b_analysis = false; + 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(); + cv_traj_freq = 100; + restart_out_freq = proxy->restart_frequency(); // by default overwrite the existing trajectory file - colvarmodule::cv_traj_append = false; + cv_traj_append = false; + + cv_traj_write_labels = true; } @@ -189,26 +191,27 @@ int colvarmodule::parse_config(std::string &conf) { extra_conf.clear(); - // parse global options + // Parse global options if (catch_input_errors(parse_global_params(conf))) { return get_error(); } - // parse the options for collective variables + // Parse the options for collective variables if (catch_input_errors(parse_colvars(conf))) { return get_error(); } - // parse the options for biases + // 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 + // Done parsing known keywords, check that all keywords found were valid ones if (catch_input_errors(parse->check_keywords(conf, "colvarmodule"))) { return get_error(); } + // Parse auto-generated configuration (e.g. for back-compatibility) if (extra_conf.size()) { catch_input_errors(parse_global_params(extra_conf)); catch_input_errors(parse_colvars(extra_conf)); @@ -222,13 +225,11 @@ int colvarmodule::parse_config(std::string &conf) cvm::log("Collective variables module (re)initialized.\n"); cvm::log(cvm::line_marker); - // update any necessary proxy data + // Update any necessary proxy data proxy->setup(); - if (cv_traj_os != NULL) { - // configuration might have changed, better redo the labels - write_traj_label(*cv_traj_os); - } + // configuration might have changed, better redo the labels + cv_traj_write_labels = true; return get_error(); } @@ -279,15 +280,18 @@ int colvarmodule::parse_global_params(std::string const &conf) parse->get_keyval(conf, "colvarsTrajAppend", cv_traj_append, cv_traj_append, colvarparse::parse_silent); - parse->get_keyval(conf, "scriptedColvarForces", use_scripted_forces, false); + parse->get_keyval(conf, "scriptedColvarForces", + use_scripted_forces, use_scripted_forces); - parse->get_keyval(conf, "scriptingAfterBiases", scripting_after_biases, true); + parse->get_keyval(conf, "scriptingAfterBiases", + scripting_after_biases, scripting_after_biases); if (use_scripted_forces && !proxy->force_script_defined) { - cvm::error("User script for scripted colvar forces not found.", INPUT_ERROR); + return cvm::error("User script for scripted colvar forces not found.", + INPUT_ERROR); } - return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK); + return cvm::get_error(); } @@ -432,13 +436,13 @@ int colvarmodule::parse_biases(std::string const &conf) } -int colvarmodule::num_variables() const +size_t colvarmodule::num_variables() const { return colvars.size(); } -int colvarmodule::num_variables_feature(int feature_id) const +size_t colvarmodule::num_variables_feature(int feature_id) const { size_t n = 0; for (std::vector::const_iterator cvi = colvars.begin(); @@ -452,13 +456,13 @@ int colvarmodule::num_variables_feature(int feature_id) const } -int colvarmodule::num_biases() const +size_t colvarmodule::num_biases() const { return biases.size(); } -int colvarmodule::num_biases_feature(int feature_id) const +size_t colvarmodule::num_biases_feature(int feature_id) const { size_t n = 0; for (std::vector::const_iterator bi = biases.begin(); @@ -472,7 +476,7 @@ int colvarmodule::num_biases_feature(int feature_id) const } -int colvarmodule::num_biases_type(std::string const &type) const +size_t colvarmodule::num_biases_type(std::string const &type) const { size_t n = 0; for (std::vector::const_iterator bi = biases.begin(); @@ -971,13 +975,20 @@ int colvarmodule::write_restart_file(std::string const &out_name) int colvarmodule::write_traj_files() { if (cv_traj_os == NULL) { - open_traj_file(cv_traj_name); + if (open_traj_file(cv_traj_name) != COLVARS_OK) { + return cvm::get_error(); + } else { + cv_traj_write_labels = true; + } } // 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) { + if ((cvm::step_absolute() % (cv_traj_freq * 1000)) == 0 || + cvm::step_relative() == 0 || + cv_traj_write_labels) { write_traj_label(*cv_traj_os); } + cv_traj_write_labels = false; if ((cvm::step_absolute() % cv_traj_freq) == 0) { write_traj(*cv_traj_os); @@ -1064,7 +1075,7 @@ int colvarmodule::reset() { parse->init(); - cvm::log("Resetting the Collective Variables Module.\n"); + cvm::log("Resetting the Collective Variables module.\n"); // Iterate backwards because we are deleting the elements as we go for (std::vector::reverse_iterator bi = biases.rbegin(); @@ -1073,6 +1084,7 @@ int colvarmodule::reset() delete *bi; // the bias destructor updates the biases array } biases.clear(); + biases_active_.clear(); // Iterate backwards because we are deleting the elements as we go for (std::vector::reverse_iterator cvi = colvars.rbegin(); @@ -1088,7 +1100,7 @@ int colvarmodule::reset() proxy->reset(); if (cv_traj_os != NULL) { - // Do not close file here, as we might not be done with it yet. + // Do not close traj file here, as we might not be done with it yet. proxy->flush_output_stream(cv_traj_os); } @@ -1188,12 +1200,10 @@ std::istream & colvarmodule::read_restart(std::istream &is) // 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); + 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(""), @@ -1688,40 +1698,59 @@ int cvm::read_index_file(char const *filename) 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) + double 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 &pos, - const std::vector &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); +int cvm::load_coords(char const *file_name, + std::vector *pos, + cvm::atom_group *atoms, + std::string const &pdb_field, + double pdb_field_value) +{ + int error_code = COLVARS_OK; + + std::string const ext(strlen(file_name) > 4 ? + (file_name + (strlen(file_name) - 4)) : + file_name); + + atoms->create_sorted_ids(); + + std::vector sorted_pos(atoms->size(), cvm::rvector(0.0)); + + // Differentiate between PDB and XYZ files 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; + if (pdb_field.size() > 0) { + return cvm::error("Error: PDB column may not be specified " + "for XYZ coordinate files.\n", INPUT_ERROR); } - return cvm::load_coords_xyz(file_name, pos, indices); + // For XYZ files, use internal parser + error_code |= cvm::load_coords_xyz(file_name, &sorted_pos, atoms); } else { - return proxy->load_coords(file_name, pos, indices, pdb_field, pdb_field_value); + // Otherwise, call proxy function for PDB + error_code |= proxy->load_coords(file_name, + sorted_pos, atoms->sorted_ids(), + pdb_field, pdb_field_value); } + + std::vector const &map = atoms->sorted_ids_map(); + for (size_t i = 0; i < atoms->size(); i++) { + (*pos)[map[i]] = sorted_pos[i]; + } + + return error_code; } int cvm::load_coords_xyz(char const *filename, - std::vector &pos, - const std::vector &indices) + std::vector *pos, + cvm::atom_group *atoms) { std::ifstream xyz_is(filename); unsigned int natoms; @@ -1736,12 +1765,12 @@ int cvm::load_coords_xyz(char const *filename, cvm::getline(xyz_is, line); cvm::getline(xyz_is, line); xyz_is.width(255); - std::vector::iterator pos_i = pos.begin(); + std::vector::iterator pos_i = pos->begin(); - if (pos.size() != natoms) { // Use specified indices + if (pos->size() != natoms) { // Use specified indices int next = 0; // indices are zero-based - std::vector::const_iterator index = indices.begin(); - for ( ; pos_i != pos.end() ; pos_i++, index++) { + std::vector::const_iterator index = atoms->sorted_ids().begin(); + for ( ; pos_i != pos->end() ; pos_i++, index++) { while ( next < *index ) { cvm::getline(xyz_is, line); @@ -1751,7 +1780,7 @@ int cvm::load_coords_xyz(char const *filename, xyz_is >> (*pos_i)[0] >> (*pos_i)[1] >> (*pos_i)[2]; } } else { // Use all positions - for ( ; pos_i != pos.end() ; pos_i++) { + for ( ; pos_i != pos->end() ; pos_i++) { xyz_is >> symbol; xyz_is >> (*pos_i)[0] >> (*pos_i)[1] >> (*pos_i)[2]; } @@ -1792,17 +1821,13 @@ void cvm::request_total_force() proxy->request_total_force(true); } -cvm::rvector cvm::position_distance(atom_pos const &pos1, - atom_pos const &pos2) + +cvm::rvector cvm::position_distance(cvm::atom_pos const &pos1, + cvm::atom_pos const &pos2) { return proxy->position_distance(pos1, pos2); } -cvm::real cvm::position_dist2(cvm::atom_pos const &pos1, - cvm::atom_pos const &pos2) -{ - return proxy->position_dist2(pos1, pos2); -} cvm::real cvm::rand_gaussian(void) { diff --git a/lib/colvars/colvarmodule.h b/lib/colvars/colvarmodule.h index 64a98b77a0..f3d99a2b23 100644 --- a/lib/colvars/colvarmodule.h +++ b/lib/colvars/colvarmodule.h @@ -73,8 +73,17 @@ private: /// Impossible to initialize the main object without arguments colvarmodule(); + /// Integer representing the version string (allows comparisons) + int version_int; + public: + /// Get the version number (higher = more recent) + int version_number() const + { + return version_int; + } + friend class colvarproxy; // TODO colvarscript should be unaware of colvarmodule's internals friend class colvarscript; @@ -158,10 +167,6 @@ public: return it; } - /// If true, get it_restart from the state file; if set to false, - /// the MD program is providing it - bool it_restart_from_state_file; - /// \brief Finite difference step size (if there is no dynamics, or /// if gradients need to be tested independently from the size of /// dt) @@ -306,19 +311,19 @@ private: public: /// Return how many variables are defined - int num_variables() const; + size_t num_variables() const; /// Return how many variables have this feature enabled - int num_variables_feature(int feature_id) const; + size_t num_variables_feature(int feature_id) const; /// Return how many biases are defined - int num_biases() const; + size_t num_biases() const; /// Return how many biases have this feature enabled - int num_biases_feature(int feature_id) const; + size_t num_biases_feature(int feature_id) const; /// Return how many biases of this type are defined - int num_biases_type(std::string const &type) const; + size_t num_biases_type(std::string const &type) const; /// Return the names of time-dependent biases with forces enabled (ABF, /// metadynamics, etc) @@ -479,9 +484,6 @@ public: /// Print a message to the main log and set global error code static int error(std::string const &message, int code = COLVARS_ERROR); - /// Print a message to the main log and exit normally - static void exit(std::string const &message); - // Replica exchange commands. static bool replica_enabled(); static int replica_index(); @@ -495,15 +497,6 @@ public: static rvector position_distance(atom_pos const &pos1, atom_pos const &pos2); - /// \brief Get the square distance between two positions (with - /// periodic boundary conditions handled transparently) - /// - /// Note: in the case of periodic boundary conditions, this provides - /// an analytical square distance (while taking the square of - /// position_distance() would produce leads to a cusp) - static real position_dist2(atom_pos const &pos1, - atom_pos const &pos2); - /// \brief Names of groups from a Gromacs .ndx file to be read at startup std::list index_group_names; @@ -513,29 +506,36 @@ public: /// \brief Read a Gromacs .ndx file int read_index_file(char const *filename); - - /// \brief Create atoms from a file \param filename name of the file - /// (usually a PDB) \param atoms array of the atoms to be allocated - /// \param pdb_field (optiona) if "filename" is a PDB file, use this - /// field to determine which are the atoms to be set + /// \brief Select atom IDs from a file (usually PDB) \param filename name of + /// the file \param atoms array into which atoms read from "filename" will be + /// appended \param pdb_field (optional) if the file is a PDB and this + /// string is non-empty, select atoms for which this field is non-zero + /// \param pdb_field_value (optional) if non-zero, select only atoms whose + /// pdb_field equals this static int load_atoms(char const *filename, atom_group &atoms, std::string const &pdb_field, - double const pdb_field_value = 0.0); + double pdb_field_value = 0.0); - /// \brief Load the coordinates for a group of atoms from a file - /// (PDB or XYZ) + /// \brief Load coordinates for a group of atoms from a file (PDB or XYZ); + /// if "pos" is already allocated, the number of its elements must match the + /// number of entries in "filename" \param filename name of the file \param + /// pos array of coordinates \param atoms group containing the atoms (used + /// to obtain internal IDs) \param pdb_field (optional) if the file is a PDB + /// and this string is non-empty, select atoms for which this field is + /// non-zero \param pdb_field_value (optional) if non-zero, select only + /// atoms whose pdb_field equals this static int load_coords(char const *filename, - std::vector &pos, - const std::vector &indices, + std::vector *pos, + atom_group *atoms, std::string const &pdb_field, - double const pdb_field_value = 0.0); + double pdb_field_value = 0.0); /// \brief Load the coordinates for a group of atoms from an /// XYZ file static int load_coords_xyz(char const *filename, - std::vector &pos, - const std::vector &indices); + std::vector *pos, + atom_group *atoms); /// Frequency for collective variables trajectory output static size_t cv_traj_freq; @@ -568,6 +568,9 @@ protected: /// Appending to the existing trajectory file? bool cv_traj_append; + /// Write labels at the next iteration + bool cv_traj_write_labels; + private: /// Counter for the current depth in the object hierarchy (useg e.g. in output) diff --git a/lib/colvars/colvarproxy.cpp b/lib/colvars/colvarproxy.cpp index 8767d5f459..c2992c309c 100644 --- a/lib/colvars/colvarproxy.cpp +++ b/lib/colvars/colvarproxy.cpp @@ -26,7 +26,10 @@ -colvarproxy_system::colvarproxy_system() {} +colvarproxy_system::colvarproxy_system() +{ + reset_pbc_lattice(); +} colvarproxy_system::~colvarproxy_system() {} @@ -55,10 +58,73 @@ bool colvarproxy_system::total_forces_same_step() const } -cvm::real colvarproxy_system::position_dist2(cvm::atom_pos const &pos1, - cvm::atom_pos const &pos2) +inline int round_to_integer(cvm::real x) { - return (position_distance(pos1, pos2)).norm2(); + return std::floor(x+0.5); +} + + +void colvarproxy_system::update_pbc_lattice() +{ + // Periodicity is assumed in all directions + + if (boundaries_type == boundaries_unsupported || + boundaries_type == boundaries_non_periodic) { + cvm::error("Error: setting PBC lattice with unsupported boundaries.\n", + BUG_ERROR); + return; + } + + { + cvm::rvector const v = cvm::rvector::outer(unit_cell_y, unit_cell_z); + reciprocal_cell_x = v/(v*unit_cell_x); + } + { + cvm::rvector const v = cvm::rvector::outer(unit_cell_z, unit_cell_x); + reciprocal_cell_y = v/(v*unit_cell_y); + } + { + cvm::rvector const v = cvm::rvector::outer(unit_cell_x, unit_cell_y); + reciprocal_cell_z = v/(v*unit_cell_z); + } +} + + +void colvarproxy_system::reset_pbc_lattice() +{ + unit_cell_x.reset(); + unit_cell_y.reset(); + unit_cell_z.reset(); + reciprocal_cell_x.reset(); + reciprocal_cell_y.reset(); + reciprocal_cell_z.reset(); +} + + +cvm::rvector colvarproxy_system::position_distance(cvm::atom_pos const &pos1, + cvm::atom_pos const &pos2) + const +{ + if (boundaries_type == boundaries_unsupported) { + cvm::error("Error: unsupported boundary conditions.\n", INPUT_ERROR); + } + + cvm::rvector diff = (pos2 - pos1); + + if (boundaries_type == boundaries_non_periodic) return diff; + + cvm::real const x_shift = round_to_integer(reciprocal_cell_x*diff); + cvm::real const y_shift = round_to_integer(reciprocal_cell_y*diff); + cvm::real const z_shift = round_to_integer(reciprocal_cell_z*diff); + + diff.x -= x_shift*unit_cell_x.x + y_shift*unit_cell_y.x + + z_shift*unit_cell_z.x; + diff.y -= x_shift*unit_cell_x.y + y_shift*unit_cell_y.y + + z_shift*unit_cell_z.y; + diff.z -= x_shift*unit_cell_x.z + y_shift*unit_cell_y.z + + z_shift*unit_cell_z.z; + + return diff; } @@ -132,7 +198,7 @@ void colvarproxy_atoms::clear_atom(int index) int colvarproxy_atoms::load_atoms(char const *filename, cvm::atom_group &atoms, std::string const &pdb_field, - double const) + double) { return cvm::error("Error: loading atom identifiers from a file " "is currently not implemented.\n", @@ -142,9 +208,9 @@ int colvarproxy_atoms::load_atoms(char const *filename, int colvarproxy_atoms::load_coords(char const *filename, std::vector &pos, - const std::vector &indices, + std::vector const &sorted_ids, std::string const &pdb_field, - double const) + double) { return cvm::error("Error: loading atomic coordinates from a file " "is currently not implemented.\n", @@ -661,6 +727,7 @@ int colvarproxy_io::close_output_stream(std::string const &output_name) for ( ; osi != output_files.end(); osi++, osni++) { if (*osni == output_name) { ((std::ofstream *) (*osi))->close(); + delete *osi; output_files.erase(osi); output_stream_names.erase(osni); return COLVARS_OK; @@ -729,3 +796,13 @@ size_t colvarproxy::restart_frequency() return 0; } + +int colvarproxy::get_version_from_string(char const *version_string) +{ + std::string const v(version_string); + std::istringstream is(v.substr(0, 4) + v.substr(5, 2) + v.substr(8, 2)); + int newint; + is >> newint; + return newint; +} + diff --git a/lib/colvars/colvarproxy.h b/lib/colvars/colvarproxy.h index bf29048270..845f93c9bc 100644 --- a/lib/colvars/colvarproxy.h +++ b/lib/colvars/colvarproxy.h @@ -14,6 +14,7 @@ #include #include "colvarmodule.h" +#include "colvartypes.h" #include "colvarvalue.h" @@ -29,7 +30,7 @@ /// To interface to a new MD engine, the simplest solution is to derive a new /// class from \link colvarproxy \endlink. Currently implemented are: \link /// colvarproxy_lammps, \endlink, \link colvarproxy_namd, \endlink, \link -/// colvarproxy_vmd, \endlink. +/// colvarproxy_vmd \endlink. // forward declarations @@ -68,14 +69,16 @@ public: /// \brief Get the PBC-aware distance vector between two positions virtual cvm::rvector position_distance(cvm::atom_pos const &pos1, - cvm::atom_pos const &pos2) = 0; + cvm::atom_pos const &pos2) const; - /// \brief Get the PBC-aware square distance between two positions; - /// may need to be reimplemented independently from position_distance() for optimization purposes - virtual cvm::real position_dist2(cvm::atom_pos const &pos1, - cvm::atom_pos const &pos2); + /// Recompute PBC reciprocal lattice (assumes XYZ periodicity) + void update_pbc_lattice(); - /// Tell the proxy whether total forces are needed (may not always be available) + /// Set the lattice vectors to zero + void reset_pbc_lattice(); + + /// \brief Tell the proxy whether total forces are needed (they may not + /// always be available) virtual void request_total_force(bool yesno); /// Are total forces being used? @@ -83,6 +86,29 @@ public: /// Are total forces from the current step available? virtual bool total_forces_same_step() const; + +protected: + + /// \brief Type of boundary conditions + /// + /// Orthogonal and triclinic cells are made available to objects. + /// For any other conditions (mixed periodicity, triclinic cells in LAMMPS) + /// minimum-image distances are computed by the host engine regardless. + enum Boundaries_type { + boundaries_non_periodic, + boundaries_pbc_ortho, + boundaries_pbc_triclinic, + boundaries_unsupported + }; + + /// Type of boundary conditions + Boundaries_type boundaries_type; + + /// Bravais lattice vectors + cvm::rvector unit_cell_x, unit_cell_y, unit_cell_z; + + /// Reciprocal lattice vectors + cvm::rvector reciprocal_cell_x, reciprocal_cell_y, reciprocal_cell_z; }; @@ -121,24 +147,30 @@ public: /// (costly) set the corresponding atoms_ncopies to zero virtual void clear_atom(int index); - /// \brief Read atom identifiers from a file \param filename name of - /// the file (usually a PDB) \param atoms array to which atoms read - /// from "filename" will be appended \param pdb_field (optiona) if - /// "filename" is a PDB file, use this field to determine which are - /// the atoms to be set + /// \brief Select atom IDs from a file (usually PDB) \param filename name of + /// the file \param atoms array to which atoms read from "filename" will be + /// appended \param pdb_field (optional) if the file is a PDB and this + /// string is non-empty, select atoms for which this field is non-zero + /// \param pdb_field_value (optional) if non-zero, select only atoms whose + /// pdb_field equals this virtual int load_atoms(char const *filename, cvm::atom_group &atoms, std::string const &pdb_field, - double const pdb_field_value = 0.0); + double pdb_field_value = 0.0); - /// \brief Load the coordinates for a group of atoms from a file - /// (usually a PDB); if "pos" is already allocated, the number of its - /// elements must match the number of atoms in "filename" + /// \brief Load a set of coordinates from a file (usually PDB); if "pos" is + /// already allocated, the number of its elements must match the number of + /// entries in "filename" \param filename name of the file \param pos array + /// of coordinates \param sorted_ids array of sorted internal IDs, used to + /// loop through the file only once \param pdb_field (optional) if the file + /// is a PDB and this string is non-empty, select atoms for which this field + /// is non-zero \param pdb_field_value (optional) if non-zero, select only + /// atoms whose pdb_field equals this virtual int load_coords(char const *filename, std::vector &pos, - const std::vector &indices, + std::vector const &sorted_ids, std::string const &pdb_field, - double const pdb_field_value = 0.0); + double pdb_field_value = 0.0); /// Clear atomic data int reset(); @@ -636,6 +668,15 @@ public: return b_simulation_running; } + /// Convert a version string "YYYY-MM-DD" into an integer + int get_version_from_string(char const *version_string); + + /// Get the version number (higher = more recent) + int version_number() const + { + return version_int; + } + protected: /// Whether a simulation is running (warn against irrecovarable errors) @@ -644,6 +685,9 @@ protected: /// Whether the entire module should be deallocated by the host engine bool b_delete_requested; + /// Integer representing the version string (allows comparisons) + int version_int; + }; diff --git a/lib/colvars/colvars_version.h b/lib/colvars/colvars_version.h index dc4b8bd07e..68f5cd13ab 100644 --- a/lib/colvars/colvars_version.h +++ b/lib/colvars/colvars_version.h @@ -1,5 +1,5 @@ #ifndef COLVARS_VERSION -#define COLVARS_VERSION "2018-01-17" +#define COLVARS_VERSION "2018-04-29" // 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 diff --git a/lib/colvars/colvartypes.h b/lib/colvars/colvartypes.h index 97257d18ad..4ef9557dcb 100644 --- a/lib/colvars/colvartypes.h +++ b/lib/colvars/colvartypes.h @@ -130,7 +130,7 @@ public: } } - inline void operator *= (cvm::real const &a) + inline void operator *= (cvm::real a) { size_t i; for (i = 0; i < this->size(); i++) { @@ -138,7 +138,7 @@ public: } } - inline void operator /= (cvm::real const &a) + inline void operator /= (cvm::real a) { size_t i; for (i = 0; i < this->size(); i++) { @@ -146,7 +146,8 @@ public: } } - inline friend vector1d operator + (vector1d const &v1, vector1d const &v2) + inline friend vector1d operator + (vector1d const &v1, + vector1d const &v2) { check_sizes(v1.size(), v2.size()); vector1d result(v1.size()); @@ -157,7 +158,8 @@ public: return result; } - inline friend vector1d operator - (vector1d const &v1, vector1d const &v2) + inline friend vector1d operator - (vector1d const &v1, + vector1d const &v2) { check_sizes(v1.size(), v2.size()); vector1d result(v1.size()); @@ -168,7 +170,7 @@ public: return result; } - inline friend vector1d operator * (vector1d const &v, cvm::real const &a) + inline friend vector1d operator * (vector1d const &v, cvm::real a) { vector1d result(v.size()); size_t i; @@ -178,12 +180,12 @@ public: return result; } - inline friend vector1d operator * (cvm::real const &a, vector1d const &v) + inline friend vector1d operator * (cvm::real a, vector1d const &v) { return v * a; } - inline friend vector1d operator / (vector1d const &v, cvm::real const &a) + inline friend vector1d operator / (vector1d const &v, cvm::real a) { vector1d result(v.size()); size_t i; @@ -246,7 +248,8 @@ public: } /// Assign a vector to a slice of this vector - inline void sliceassign(size_t const i1, size_t const i2, vector1d const &v) + inline void sliceassign(size_t const i1, size_t const i2, + vector1d const &v) { if ((i2 < i1) || (i2 >= this->size())) { cvm::error("Error: trying to slice a vector using incorrect boundaries.\n"); @@ -259,12 +262,13 @@ public: /// Formatted output - inline size_t output_width(size_t const &real_width) const + inline size_t output_width(size_t real_width) const { return real_width*(this->size()) + 3*(this->size()-1) + 4; } - inline friend std::istream & operator >> (std::istream &is, cvm::vector1d &v) + inline friend std::istream & operator >> (std::istream &is, + cvm::vector1d &v) { if (v.size() == 0) return is; size_t const start_pos = is.tellg(); @@ -288,7 +292,8 @@ public: return is; } - inline friend std::ostream & operator << (std::ostream &os, cvm::vector1d const &v) + inline friend std::ostream & operator << (std::ostream &os, + cvm::vector1d const &v) { std::streamsize const w = os.width(); std::streamsize const p = os.precision(); @@ -377,6 +382,15 @@ protected: { return vector1d(length, data); } + inline int set(cvm::vector1d const &v) const + { + if (v.size() != length) { + return cvm::error("Error: setting a matrix row from a vector of " + "incompatible size.\n", BUG_ERROR); + } + for (size_t i = 0; i < length; i++) data[i] = v[i]; + return COLVARS_OK; + } }; std::vector data; @@ -515,9 +529,12 @@ public: { if ((m1.outer_length != m2.outer_length) || (m1.inner_length != m2.inner_length)) { - cvm::error("Error: trying to perform an operation between matrices of different sizes, "+ - cvm::to_str(m1.outer_length)+"x"+cvm::to_str(m1.inner_length)+" and "+ - cvm::to_str(m2.outer_length)+"x"+cvm::to_str(m2.inner_length)+".\n"); + cvm::error("Error: trying to perform an operation between " + "matrices of different sizes, "+ + cvm::to_str(m1.outer_length)+"x"+ + cvm::to_str(m1.inner_length)+" and "+ + cvm::to_str(m2.outer_length)+"x"+ + cvm::to_str(m2.inner_length)+".\n"); } } @@ -539,7 +556,7 @@ public: } } - inline void operator *= (cvm::real const &a) + inline void operator *= (cvm::real a) { size_t i; for (i = 0; i < data.size(); i++) { @@ -547,7 +564,7 @@ public: } } - inline void operator /= (cvm::real const &a) + inline void operator /= (cvm::real a) { size_t i; for (i = 0; i < data.size(); i++) { @@ -555,7 +572,8 @@ public: } } - inline friend matrix2d operator + (matrix2d const &m1, matrix2d const &m2) + inline friend matrix2d operator + (matrix2d const &m1, + matrix2d const &m2) { check_sizes(m1, m2); matrix2d result(m1.outer_length, m1.inner_length); @@ -566,7 +584,8 @@ public: return result; } - inline friend matrix2d operator - (matrix2d const &m1, matrix2d const &m2) + inline friend matrix2d operator - (matrix2d const &m1, + matrix2d const &m2) { check_sizes(m1, m2); matrix2d result(m1.outer_length, m1.inner_length); @@ -577,7 +596,7 @@ public: return result; } - inline friend matrix2d operator * (matrix2d const &m, cvm::real const &a) + inline friend matrix2d operator * (matrix2d const &m, cvm::real a) { matrix2d result(m.outer_length, m.inner_length); size_t i; @@ -587,12 +606,12 @@ public: return result; } - inline friend matrix2d operator * (cvm::real const &a, matrix2d const &m) + inline friend matrix2d operator * (cvm::real a, matrix2d const &m) { return m * a; } - inline friend matrix2d operator / (matrix2d const &m, cvm::real const &a) + inline friend matrix2d operator / (matrix2d const &m, cvm::real a) { matrix2d result(m.outer_length, m.inner_length); size_t i; @@ -602,34 +621,17 @@ public: return result; } - /// Matrix multiplication -// inline friend matrix2d const & operator * (matrix2d const &m1, matrix2d const &m2) -// { -// matrix2d result(m1.outer_length, m2.inner_length); -// if (m1.inner_length != m2.outer_length) { -// cvm::error("Error: trying to multiply two matrices of incompatible sizes, "+ -// cvm::to_str(m1.outer_length)+"x"+cvm::to_str(m1.inner_length)+" and "+ -// cvm::to_str(m2.outer_length)+"x"+cvm::to_str(m2.inner_length)+".\n"); -// } else { -// size_t i, j, k; -// for (i = 0; i < m1.outer_length; i++) { -// for (j = 0; j < m2.inner_length; j++) { -// for (k = 0; k < m1.inner_length; k++) { -// result[i][j] += m1[i][k] * m2[k][j]; -// } -// } -// } -// } -// return result; -// } - /// vector-matrix multiplication - inline friend vector1d operator * (vector1d const &v, matrix2d const &m) + inline friend vector1d operator * (vector1d const &v, + matrix2d const &m) { vector1d result(m.inner_length); if (m.outer_length != v.size()) { - cvm::error("Error: trying to multiply a vector and a matrix of incompatible sizes, "+ - cvm::to_str(v.size()) + " and " + cvm::to_str(m.outer_length)+"x"+cvm::to_str(m.inner_length) + ".\n"); + cvm::error("Error: trying to multiply a vector and a matrix " + "of incompatible sizes, "+ + cvm::to_str(v.size()) + " and " + + cvm::to_str(m.outer_length)+"x"+cvm::to_str(m.inner_length) + + ".\n"); } else { size_t i, k; for (i = 0; i < m.inner_length; i++) { @@ -641,25 +643,6 @@ public: return result; } -// /// matrix-vector multiplication (unused for now) -// inline friend vector1d const & operator * (matrix2d const &m, vector1d const &v) -// { -// vector1d result(m.outer_length); -// if (m.inner_length != v.size()) { -// cvm::error("Error: trying to multiply a matrix and a vector of incompatible sizes, "+ -// cvm::to_str(m.outer_length)+"x"+cvm::to_str(m.inner_length) -// + " and " + cvm::to_str(v.length) + ".\n"); -// } else { -// size_t i, k; -// for (i = 0; i < m.outer_length; i++) { -// for (k = 0; k < m.inner_length; k++) { -// result[i] += m[i][k] * v[k]; -// } -// } -// } -// return result; -// } - /// Formatted output friend std::ostream & operator << (std::ostream &os, matrix2d const &m) @@ -725,49 +708,52 @@ public: cvm::real x, y, z; inline rvector() - : x(0.0), y(0.0), z(0.0) - {} + { + reset(); + } - inline rvector(cvm::real const &x_i, - cvm::real const &y_i, - cvm::real const &z_i) - : x(x_i), y(y_i), z(z_i) - {} + /// \brief Set all components to zero + inline void reset() + { + set(0.0); + } + + inline rvector(cvm::real x_i, cvm::real y_i, cvm::real z_i) + { + set(x_i, y_i, z_i); + } inline rvector(cvm::vector1d const &v) - : x(v[0]), y(v[1]), z(v[2]) - {} + { + set(v[0], v[1], v[2]); + } inline rvector(cvm::real t) - : x(t), y(t), z(t) - {} + { + set(t); + } - /// \brief Set all components to a scalar value - inline void set(cvm::real const &value) { + /// \brief Set all components to a scalar + inline void set(cvm::real value) + { x = y = z = value; } /// \brief Assign all components - inline void set(cvm::real const &x_i, - cvm::real const &y_i, - cvm::real const &z_i) { + inline void set(cvm::real x_i, cvm::real y_i, cvm::real z_i) + { x = x_i; y = y_i; z = z_i; } - /// \brief Set all components to zero - inline void reset() { - x = y = z = 0.0; - } - /// \brief Access cartesian components by index - inline cvm::real & operator [] (int const &i) { + inline cvm::real & operator [] (int i) { return (i == 0) ? x : (i == 1) ? y : (i == 2) ? z : x; } /// \brief Access cartesian components by index - inline cvm::real const & operator [] (int const &i) const { + inline cvm::real operator [] (int i) const { return (i == 0) ? x : (i == 1) ? y : (i == 2) ? z : x; } @@ -780,14 +766,6 @@ public: return result; } - inline cvm::rvector & operator = (cvm::real const &v) - { - x = v; - y = v; - z = v; - return *this; - } - inline void operator += (cvm::rvector const &v) { x += v.x; @@ -802,7 +780,7 @@ public: z -= v.z; } - inline void operator *= (cvm::real const &v) + inline void operator *= (cvm::real v) { x *= v; y *= v; @@ -832,13 +810,14 @@ public: return (n > 0. ? cvm::rvector(x, y, z)/n : cvm::rvector(1., 0., 0.)); } - static inline size_t output_width(size_t const &real_width) + static inline size_t output_width(size_t real_width) { return 3*real_width + 10; } - static inline cvm::rvector outer(cvm::rvector const &v1, cvm::rvector const &v2) + static inline cvm::rvector outer(cvm::rvector const &v1, + cvm::rvector const &v2) { return cvm::rvector( v1.y*v2.z - v2.y*v1.z, -v1.x*v2.z + v2.x*v1.z, @@ -850,41 +829,35 @@ public: return cvm::rvector(-v.x, -v.y, -v.z); } - friend inline int operator == (cvm::rvector const &v1, cvm::rvector const &v2) - { - return (v1.x == v2.x) && (v1.y == v2.y) && (v1.z == v2.z); - } - - friend inline int operator != (cvm::rvector const &v1, cvm::rvector const &v2) - { - return (v1.x != v2.x) || (v1.y != v2.y) || (v1.z != v2.z); - } - - friend inline cvm::rvector operator + (cvm::rvector const &v1, cvm::rvector const &v2) + friend inline cvm::rvector operator + (cvm::rvector const &v1, + cvm::rvector const &v2) { return cvm::rvector(v1.x + v2.x, v1.y + v2.y, v1.z + v2.z); } - friend inline cvm::rvector operator - (cvm::rvector const &v1, cvm::rvector const &v2) + friend inline cvm::rvector operator - (cvm::rvector const &v1, + cvm::rvector const &v2) { return cvm::rvector(v1.x - v2.x, v1.y - v2.y, v1.z - v2.z); } - friend inline cvm::real operator * (cvm::rvector const &v1, cvm::rvector const &v2) + /// Inner (dot) product + friend inline cvm::real operator * (cvm::rvector const &v1, + cvm::rvector const &v2) { return v1.x * v2.x + v1.y * v2.y + v1.z * v2.z; } - friend inline cvm::rvector operator * (cvm::real const &a, cvm::rvector const &v) + friend inline cvm::rvector operator * (cvm::real a, cvm::rvector const &v) { return cvm::rvector(a*v.x, a*v.y, a*v.z); } - friend inline cvm::rvector operator * (cvm::rvector const &v, cvm::real const &a) + friend inline cvm::rvector operator * (cvm::rvector const &v, cvm::real a) { return cvm::rvector(a*v.x, a*v.y, a*v.z); } - friend inline cvm::rvector operator / (cvm::rvector const &v, cvm::real const &a) + friend inline cvm::rvector operator / (cvm::rvector const &v, cvm::real a) { return cvm::rvector(v.x/a, v.y/a, v.z/a); } @@ -946,15 +919,9 @@ public: {} /// Constructor component by component - inline rmatrix(cvm::real const &xxi, - cvm::real const &xyi, - cvm::real const &xzi, - cvm::real const &yxi, - cvm::real const &yyi, - cvm::real const &yzi, - cvm::real const &zxi, - cvm::real const &zyi, - cvm::real const &zzi) + inline rmatrix(cvm::real xxi, cvm::real xyi, cvm::real xzi, + cvm::real yxi, cvm::real yyi, cvm::real yzi, + cvm::real zxi, cvm::real zyi, cvm::real zzi) : cvm::matrix2d(3, 3) { this->xx() = xxi; @@ -983,31 +950,13 @@ public: inline cvm::rmatrix transpose() const { - return cvm::rmatrix(this->xx(), - this->yx(), - this->zx(), - this->xy(), - this->yy(), - this->zy(), - this->xz(), - this->yz(), - this->zz()); + return cvm::rmatrix(this->xx(), this->yx(), this->zx(), + this->xy(), this->yy(), this->zy(), + this->xz(), this->yz(), this->zz()); } friend cvm::rvector operator * (cvm::rmatrix const &m, cvm::rvector const &r); - // friend inline cvm::rmatrix const operator * (cvm::rmatrix const &m1, cvm::rmatrix const &m2) { - // return cvm::rmatrix (m1.xx()*m2.xx() + m1.xy()*m2.yx() + m1.xz()*m2.yz(), - // m1.xx()*m2.xy() + m1.xy()*m2.yy() + m1.xz()*m2.zy(), - // m1.xx()*m2.xz() + m1.xy()*m2.yz() + m1.xz()*m2.zz(), - // m1.yx()*m2.xx() + m1.yy()*m2.yx() + m1.yz()*m2.yz(), - // m1.yx()*m2.xy() + m1.yy()*m2.yy() + m1.yz()*m2.yy(), - // m1.yx()*m2.xz() + m1.yy()*m2.yz() + m1.yz()*m2.yz(), - // m1.zx()*m2.xx() + m1.zy()*m2.yx() + m1.zz()*m2.yz(), - // m1.zx()*m2.xy() + m1.zy()*m2.yy() + m1.zz()*m2.yy(), - // m1.zx()*m2.xz() + m1.zy()*m2.yz() + m1.zz()*m2.yz()); - // } - }; @@ -1031,7 +980,7 @@ public: cvm::real q0, q1, q2, q3; /// Constructor from a 3-d vector - inline quaternion(cvm::real const &x, cvm::real const &y, cvm::real const &z) + inline quaternion(cvm::real x, cvm::real y, cvm::real z) : q0(0.0), q1(x), q2(y), q3(z) {} @@ -1041,10 +990,10 @@ public: {} /// Constructor component by component - inline quaternion(cvm::real const &q0i, - cvm::real const &q1i, - cvm::real const &q2i, - cvm::real const &q3i) + inline quaternion(cvm::real q0i, + cvm::real q1i, + cvm::real q2i, + cvm::real q3i) : q0(q0i), q1(q1i), q2(q2i), q3(q3i) {} @@ -1055,9 +1004,9 @@ public: /// "Constructor" after Euler angles (in radians) /// /// http://en.wikipedia.org/wiki/Conversion_between_quaternions_and_Euler_angles - inline void set_from_euler_angles(cvm::real const &phi_in, - cvm::real const &theta_in, - cvm::real const &psi_in) + inline void set_from_euler_angles(cvm::real phi_in, + cvm::real theta_in, + cvm::real psi_in) { q0 = ( (std::cos(phi_in/2.0)) * (std::cos(theta_in/2.0)) * (std::cos(psi_in/2.0)) + (std::sin(phi_in/2.0)) * (std::sin(theta_in/2.0)) * (std::sin(psi_in/2.0)) ); @@ -1079,7 +1028,7 @@ public: } /// \brief Set all components to a scalar - inline void set(cvm::real const &value = 0.0) + inline void set(cvm::real value) { q0 = q1 = q2 = q3 = value; } @@ -1087,7 +1036,7 @@ public: /// \brief Set all components to zero (null quaternion) inline void reset() { - q0 = q1 = q2 = q3 = 0.0; + set(0.0); } /// \brief Set the q0 component to 1 and the others to 0 (quaternion @@ -1099,7 +1048,7 @@ public: } /// Tell the number of characters required to print a quaternion, given that of a real number - static inline size_t output_width(size_t const &real_width) + static inline size_t output_width(size_t real_width) { return 4*real_width + 13; } @@ -1113,7 +1062,7 @@ public: friend std::istream & operator >> (std::istream &is, cvm::quaternion &q); /// Access the quaternion as a 4-d array (return a reference) - inline cvm::real & operator [] (int const &i) { + inline cvm::real & operator [] (int i) { switch (i) { case 0: return this->q0; @@ -1130,7 +1079,7 @@ public: } /// Access the quaternion as a 4-d array (return a value) - inline cvm::real operator [] (int const &i) const { + inline cvm::real operator [] (int i) const { switch (i) { case 0: return this->q0; @@ -1175,12 +1124,12 @@ public: return cvm::quaternion(q0, -q1, -q2, -q3); } - inline void operator *= (cvm::real const &a) + inline void operator *= (cvm::real a) { q0 *= a; q1 *= a; q2 *= a; q3 *= a; } - inline void operator /= (cvm::real const &a) + inline void operator /= (cvm::real a) { q0 /= a; q1 /= a; q2 /= a; q3 /= a; } @@ -1215,19 +1164,22 @@ public: } - friend inline cvm::quaternion operator + (cvm::quaternion const &h, cvm::quaternion const &q) + friend inline cvm::quaternion operator + (cvm::quaternion const &h, + cvm::quaternion const &q) { return cvm::quaternion(h.q0+q.q0, h.q1+q.q1, h.q2+q.q2, h.q3+q.q3); } - friend inline cvm::quaternion operator - (cvm::quaternion const &h, cvm::quaternion const &q) + friend inline cvm::quaternion operator - (cvm::quaternion const &h, + cvm::quaternion const &q) { return cvm::quaternion(h.q0-q.q0, h.q1-q.q1, h.q2-q.q2, h.q3-q.q3); } /// \brief Provides the quaternion product. \b NOTE: for the inner /// product use: \code h.inner (q); \endcode - friend inline cvm::quaternion operator * (cvm::quaternion const &h, cvm::quaternion const &q) + friend inline cvm::quaternion operator * (cvm::quaternion const &h, + cvm::quaternion const &q) { return cvm::quaternion(h.q0*q.q0 - h.q1*q.q1 - h.q2*q.q2 - h.q3*q.q3, h.q0*q.q1 + h.q1*q.q0 + h.q2*q.q3 - h.q3*q.q2, @@ -1235,18 +1187,18 @@ public: h.q0*q.q3 + h.q3*q.q0 + h.q1*q.q2 - h.q2*q.q1); } - friend inline cvm::quaternion operator * (cvm::real const &c, + friend inline cvm::quaternion operator * (cvm::real c, cvm::quaternion const &q) { return cvm::quaternion(c*q.q0, c*q.q1, c*q.q2, c*q.q3); } friend inline cvm::quaternion operator * (cvm::quaternion const &q, - cvm::real const &c) + cvm::real c) { return cvm::quaternion(q.q0*c, q.q1*c, q.q2*c, q.q3*c); } friend inline cvm::quaternion operator / (cvm::quaternion const &q, - cvm::real const &c) + cvm::real c) { return cvm::quaternion(q.q0/c, q.q1/c, q.q2/c, q.q3/c); } @@ -1407,7 +1359,7 @@ public: std::vector< cvm::vector1d > dQ0_1, dQ0_2; /// Allocate space for the derivatives of the rotation - inline void request_group1_gradients(size_t const &n) + inline void request_group1_gradients(size_t n) { dS_1.resize(n, cvm::matrix2d(4, 4)); dL0_1.resize(n, cvm::rvector(0.0, 0.0, 0.0)); @@ -1415,7 +1367,7 @@ public: } /// Allocate space for the derivatives of the rotation - inline void request_group2_gradients(size_t const &n) + inline void request_group2_gradients(size_t n) { dS_2.resize(n, cvm::matrix2d(4, 4)); dL0_2.resize(n, cvm::rvector(0.0, 0.0, 0.0)); @@ -1448,7 +1400,7 @@ public: } /// Constructor after an axis of rotation and an angle (in radians) - inline rotation(cvm::real const &angle, cvm::rvector const &axis) + inline rotation(cvm::real angle, cvm::rvector const &axis) : b_debug_gradients(false) { cvm::rvector const axis_n = axis.unit(); @@ -1500,20 +1452,18 @@ public: if (q.q0 != 0.0) { - // cvm::real const x = iprod/q.q0; + cvm::real const dspindx = + (180.0/PI) * 2.0 * (1.0 / (1.0 + (iprod*iprod)/(q.q0*q.q0))); - cvm::real const dspindx = (180.0/PI) * 2.0 * (1.0 / (1.0 + (iprod*iprod)/(q.q0*q.q0))); - - return - cvm::quaternion( dspindx * (iprod * (-1.0) / (q.q0*q.q0)), - dspindx * ((1.0/q.q0) * axis.x), - dspindx * ((1.0/q.q0) * axis.y), - dspindx * ((1.0/q.q0) * axis.z)); + return cvm::quaternion( dspindx * (iprod * (-1.0) / (q.q0*q.q0)), + dspindx * ((1.0/q.q0) * axis.x), + dspindx * ((1.0/q.q0) * axis.y), + dspindx * ((1.0/q.q0) * axis.z)); } else { // (1/(1+x^2)) ~ (1/x)^2 - return - cvm::quaternion((180.0/PI) * 2.0 * ((-1.0)/iprod), 0.0, 0.0, 0.0); - // XX TODO: What if iprod == 0? XX + // The documentation of spinAngle discourages its use when q_vec and + // axis are not close + return cvm::quaternion((180.0/PI) * 2.0 * ((-1.0)/iprod), 0.0, 0.0, 0.0); } } diff --git a/src/USER-COLVARS/colvarproxy_lammps.cpp b/src/USER-COLVARS/colvarproxy_lammps.cpp index c5b9e5a60c..ff74602b41 100644 --- a/src/USER-COLVARS/colvarproxy_lammps.cpp +++ b/src/USER-COLVARS/colvarproxy_lammps.cpp @@ -133,6 +133,8 @@ colvarproxy_lammps::colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp, void colvarproxy_lammps::init(const char *conf_file) { + version_int = get_version_from_string(COLVARPROXY_VERSION); + // create the colvarmodule instance colvars = new colvarmodule(this); @@ -203,6 +205,25 @@ double colvarproxy_lammps::compute() } previous_step = _lmp->update->ntimestep; + unit_cell_x.set(_lmp->domain->xprd, 0.0, 0.0); + unit_cell_y.set(0.0, _lmp->domain->yprd, 0.0); + unit_cell_z.set(0.0, 0.0, _lmp->domain->zprd); + + if (_lmp->domain->xperiodic == 0 && _lmp->domain->yperiodic == 0 && + _lmp->domain->zperiodic == 0) { + boundaries_type = boundaries_non_periodic; + reset_pbc_lattice(); + } else if ((_lmp->domain->nonperiodic == 0) && + (_lmp->domain->dimension == 3) && + (_lmp->domain->triclinic == 0)) { + // Orthogonal unit cell + boundaries_type = boundaries_pbc_ortho; + colvarproxy_system::update_pbc_lattice(); + // It is safer to let LAMMPS deal with high-tilt triclinic boxes + } else { + boundaries_type = boundaries_unsupported; + } + if (cvm::debug()) { cvm::log(std::string(cvm::line_marker)+ "colvarproxy_lammps, step no. "+cvm::to_str(colvars->it)+"\n"+ @@ -263,8 +284,10 @@ bool colvarproxy_lammps::deserialize_status(std::string &rst) } } + cvm::rvector colvarproxy_lammps::position_distance(cvm::atom_pos const &pos1, cvm::atom_pos const &pos2) + const { double xtmp = pos2.x - pos1.x; double ytmp = pos2.y - pos1.y; @@ -273,28 +296,6 @@ cvm::rvector colvarproxy_lammps::position_distance(cvm::atom_pos const &pos1, return cvm::rvector(xtmp, ytmp, ztmp); } -cvm::real colvarproxy_lammps::position_dist2(cvm::atom_pos const &pos1, - cvm::atom_pos const &pos2) -{ - double xtmp = pos2.x - pos1.x; - double ytmp = pos2.y - pos1.y; - double ztmp = pos2.z - pos1.z; - _lmp->domain->minimum_image(xtmp,ytmp,ztmp); - return cvm::real(xtmp*xtmp + ytmp*ytmp + ztmp*ztmp); -} - - -void colvarproxy_lammps::select_closest_image(cvm::atom_pos &pos, - cvm::atom_pos const &ref) -{ - double xtmp = pos.x - ref.x; - double ytmp = pos.y - ref.y; - double ztmp = pos.z - ref.z; - _lmp->domain->minimum_image(xtmp,ytmp,ztmp); - pos.x = ref.x + xtmp; - pos.y = ref.y + ytmp; - pos.z = ref.z + ztmp; -} void colvarproxy_lammps::log(std::string const &message) { @@ -308,12 +309,14 @@ void colvarproxy_lammps::log(std::string const &message) } } + void colvarproxy_lammps::error(std::string const &message) { // In LAMMPS, all errors are fatal fatal_error(message); } + void colvarproxy_lammps::fatal_error(std::string const &message) { log(message); @@ -321,13 +324,6 @@ void colvarproxy_lammps::fatal_error(std::string const &message) "Fatal error in the collective variables module.\n"); } -void colvarproxy_lammps::exit(std::string const &message) -{ - log(message); - log("Request to exit the simulation made.\n"); - do_exit=true; -} - int colvarproxy_lammps::backup_file(char const *filename) { @@ -342,10 +338,12 @@ int colvarproxy_lammps::backup_file(char const *filename) // multi-replica support -void colvarproxy_lammps::replica_comm_barrier() { +void colvarproxy_lammps::replica_comm_barrier() +{ MPI_Barrier(inter_comm); } + int colvarproxy_lammps::replica_comm_recv(char* msg_data, int buf_len, int src_rep) { @@ -359,6 +357,7 @@ int colvarproxy_lammps::replica_comm_recv(char* msg_data, return retval; } + int colvarproxy_lammps::replica_comm_send(char* msg_data, int msg_len, int dest_rep) { diff --git a/src/USER-COLVARS/colvarproxy_lammps.h b/src/USER-COLVARS/colvarproxy_lammps.h index af2aa04dfc..cdd86cbd16 100644 --- a/src/USER-COLVARS/colvarproxy_lammps.h +++ b/src/USER-COLVARS/colvarproxy_lammps.h @@ -120,14 +120,9 @@ class colvarproxy_lammps : public colvarproxy { void log(std::string const &message); void error(std::string const &message); void fatal_error(std::string const &message); - void exit(std::string const &message); cvm::rvector position_distance(cvm::atom_pos const &pos1, - cvm::atom_pos const &pos2); - cvm::real position_dist2(cvm::atom_pos const &pos1, - cvm::atom_pos const &pos2); - void select_closest_image(cvm::atom_pos &pos, - cvm::atom_pos const &ref_pos); + cvm::atom_pos const &pos2) const; int backup_file(char const *filename); diff --git a/src/USER-COLVARS/colvarproxy_lammps_version.h b/src/USER-COLVARS/colvarproxy_lammps_version.h index 79f77dad4e..0d451212b2 100644 --- a/src/USER-COLVARS/colvarproxy_lammps_version.h +++ b/src/USER-COLVARS/colvarproxy_lammps_version.h @@ -1,5 +1,5 @@ #ifndef COLVARPROXY_VERSION -#define COLVARPROXY_VERSION "2017-12-01" +#define COLVARPROXY_VERSION "2018-04-29" // 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