From 7be004512f3f3c4b46246fce0c3c680134f32d65 Mon Sep 17 00:00:00 2001 From: Giacomo Fiorin Date: Thu, 27 Feb 2020 19:44:33 -0500 Subject: [PATCH 1/5] Update Colvars to version 2020-02-27 This update contains several small new features or usability improvements. Descriptions and authorship information can be accessed from the pull requests listed below. Allow setting sigma parameter directly for metadynamics https://github.com/Colvars/colvars/pull/325 Remove default values for lowerWall and upperWall legacy keywords https://github.com/Colvars/colvars/pull/324 biasActualColvar option to bypass extended-Lagragian for a bias https://github.com/Colvars/colvars/pull/321 Flexible restart-reading https://github.com/Colvars/colvars/pull/320 --- doc/src/PDF/colvars-refman-lammps.pdf | Bin 677684 -> 689424 bytes lib/colvars/Makefile.deps | 34 ++-- lib/colvars/colvar.cpp | 98 ++++++----- lib/colvars/colvar.h | 12 +- lib/colvars/colvarbias.cpp | 85 +++++++-- lib/colvars/colvarbias.h | 17 +- lib/colvars/colvarbias_abf.cpp | 2 +- lib/colvars/colvarbias_alb.cpp | 6 + lib/colvars/colvarbias_histogram.cpp | 5 + lib/colvars/colvarbias_meta.cpp | 225 ++++++++++++++++-------- lib/colvars/colvarbias_meta.h | 103 ++++------- lib/colvars/colvarbias_restraint.cpp | 83 +-------- lib/colvars/colvarbias_restraint.h | 3 - lib/colvars/colvardeps.cpp | 8 +- lib/colvars/colvardeps.h | 2 + lib/colvars/colvargrid.h | 2 +- lib/colvars/colvarmodule.cpp | 103 ++++++++--- lib/colvars/colvarmodule.h | 9 +- lib/colvars/colvarparse.cpp | 25 ++- lib/colvars/colvarparse.h | 14 +- lib/colvars/colvars_version.h | 2 +- src/USER-COLVARS/colvarproxy_lammps.cpp | 14 +- src/USER-COLVARS/colvarproxy_lammps.h | 7 +- src/USER-COLVARS/fix_colvars.cpp | 14 +- 24 files changed, 508 insertions(+), 365 deletions(-) diff --git a/doc/src/PDF/colvars-refman-lammps.pdf b/doc/src/PDF/colvars-refman-lammps.pdf index dd028ae65ec8a1c7599de0e62e8372f820cc8422..c9a67d6a1de056348fe1ff4a0c3ed9e92fb25eb8 100644 GIT binary patch delta 284409 zcmZs?18`YQ8WR_&^O_S3t% zckS+~wVt(lH`dU`N7BXfAhNs%PV&$X>_mtr~z z$uy%haHg;`n3^qlm+jRj@V4_@8d?uDv{rBD?ls-Ur3!_ngz>_S5;@-2ykWq`yl^xX zRI5nH!(=!#RM?0xvVR+$#$p_JRY{p-hhA~Y22GWMTQX8YnMh8nh*jQGieZj9S|u@KkAY-k^F)xP= z?*BCr9RJA%OaNt0^#Eg@qBQH3!!QPA?mHmxz;ihO^v;7oCrgXyAqh-jj`}xBPeE9t z<0eIpNu=I@r11hGK{5*cOyN?M%X$THS>N*vBng5cQP9d5Kvk?b6UoLc0?l@`A)@kl 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z&EY4BI4EAhX86bT^fs9Y))T<-@D;>}ld}pxeH>d;FMXwxoU#aL1owoNo>*U8lzBGb zSzk=HQ7KSP9G;(dk0GEnYie}*DlFJ%J!2_Qm-D`J4}sX5HKNt6cQlv79;;j4G?zQ5 zHZc}@yujEuHVi!;Mtv-m(Btg*?y)_n$ZC?a>(kh(%W&A2O!PweT4WbtxdcTh+m$obS6wo5H=vJ9 zO52gtN^&*uvJ2@B>^&T4kg}sVov>lh#WYo2Qi;&_Ze~8)m{v`iHBOn8OX`#8m?F1? zt2yYtWw>4@H$I+%Q0Xqmb>Sihx#GF~iaQumZ@8vzfP`G^>u{G$g<~b+>kT{E!M&-0 zy@7ty#jH?GhURsLK)-jF^hjK`hVm!zw~=S&v2HxMy2Q8$;m!?}g{IhFdk z{q(uJy18SKc=}lP!nIEaqZYkKDj8lDX>E)RxW;pLMb4tly*~~5?5U|oI*L-9vC^Dp zfnNJlPMTaSQ!wqWF?B<}ncg4!If@cz)jsFU_FhWFhvGJ&TZhg2+LQZlOzvlCn;{^2 Rd?7w4pCE{pRZdkN^gp1j@wfm0 diff --git a/lib/colvars/Makefile.deps b/lib/colvars/Makefile.deps index 33a9dd10ed..2c0dabea6a 100644 --- a/lib/colvars/Makefile.deps +++ b/lib/colvars/Makefile.deps @@ -27,46 +27,58 @@ $(COLVARS_OBJ_DIR)colvarbias_restraint.o: colvarbias_restraint.cpp \ $(COLVARS_OBJ_DIR)colvarcomp_angles.o: colvarcomp_angles.cpp \ colvarmodule.h colvars_version.h colvar.h colvarvalue.h colvartypes.h \ colvarparse.h colvarparams.h colvardeps.h colvarcomp.h colvaratoms.h \ - colvarproxy.h colvar_arithmeticpath.h -$(COLVARS_OBJ_DIR)colvarcomp_apath.o: colvarcomp_apath.cpp + colvarproxy.h colvar_arithmeticpath.h colvar_geometricpath.h +$(COLVARS_OBJ_DIR)colvarcomp_apath.o: colvarcomp_apath.cpp colvarmodule.h \ + colvars_version.h colvarvalue.h colvartypes.h colvarparse.h \ + colvarparams.h colvar.h colvardeps.h colvarcomp.h colvaratoms.h \ + colvarproxy.h colvar_arithmeticpath.h colvar_geometricpath.h $(COLVARS_OBJ_DIR)colvarcomp_coordnums.o: colvarcomp_coordnums.cpp \ colvarmodule.h colvars_version.h colvarparse.h colvarvalue.h \ colvartypes.h colvarparams.h colvaratoms.h colvarproxy.h colvardeps.h \ - colvar.h colvarcomp.h colvar_arithmeticpath.h + colvar.h colvarcomp.h colvar_arithmeticpath.h colvar_geometricpath.h $(COLVARS_OBJ_DIR)colvarcomp.o: colvarcomp.cpp colvarmodule.h \ colvars_version.h colvarvalue.h colvartypes.h colvar.h colvarparse.h \ colvarparams.h colvardeps.h colvarcomp.h colvaratoms.h colvarproxy.h \ - colvar_arithmeticpath.h + colvar_arithmeticpath.h colvar_geometricpath.h $(COLVARS_OBJ_DIR)colvarcomp_distances.o: colvarcomp_distances.cpp \ colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ colvarparse.h colvarparams.h colvar.h colvardeps.h colvarcomp.h \ - colvaratoms.h colvarproxy.h colvar_arithmeticpath.h -$(COLVARS_OBJ_DIR)colvarcomp_gpath.o: colvarcomp_gpath.cpp + colvaratoms.h colvarproxy.h colvar_arithmeticpath.h \ + colvar_geometricpath.h +$(COLVARS_OBJ_DIR)colvarcomp_gpath.o: colvarcomp_gpath.cpp colvarmodule.h \ + colvars_version.h colvarvalue.h colvartypes.h colvarparse.h \ + colvarparams.h colvar.h colvardeps.h colvarcomp.h colvaratoms.h \ + colvarproxy.h colvar_arithmeticpath.h colvar_geometricpath.h $(COLVARS_OBJ_DIR)colvarcomp_protein.o: colvarcomp_protein.cpp \ colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ colvarparse.h colvarparams.h colvar.h colvardeps.h colvarcomp.h \ - colvaratoms.h colvarproxy.h colvar_arithmeticpath.h + colvaratoms.h colvarproxy.h colvar_arithmeticpath.h \ + colvar_geometricpath.h $(COLVARS_OBJ_DIR)colvarcomp_rotations.o: colvarcomp_rotations.cpp \ colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ colvarparse.h colvarparams.h colvar.h colvardeps.h colvarcomp.h \ - colvaratoms.h colvarproxy.h colvar_arithmeticpath.h + colvaratoms.h colvarproxy.h colvar_arithmeticpath.h \ + colvar_geometricpath.h $(COLVARS_OBJ_DIR)colvar.o: colvar.cpp colvarmodule.h colvars_version.h \ colvarvalue.h colvartypes.h colvarparse.h colvarparams.h colvar.h \ colvardeps.h colvarcomp.h colvaratoms.h colvarproxy.h \ - colvar_arithmeticpath.h colvarscript.h colvarbias.h + colvar_arithmeticpath.h colvar_geometricpath.h colvarscript.h \ + colvarbias.h $(COLVARS_OBJ_DIR)colvardeps.o: colvardeps.cpp colvarmodule.h \ colvars_version.h colvarproxy.h colvartypes.h colvarvalue.h colvardeps.h \ colvarparse.h colvarparams.h $(COLVARS_OBJ_DIR)colvargrid.o: colvargrid.cpp colvarmodule.h \ colvars_version.h colvarvalue.h colvartypes.h colvarparse.h \ colvarparams.h colvar.h colvardeps.h colvarcomp.h colvaratoms.h \ - colvarproxy.h colvar_arithmeticpath.h colvargrid.h + colvarproxy.h colvar_arithmeticpath.h colvar_geometricpath.h \ + colvargrid.h $(COLVARS_OBJ_DIR)colvarmodule.o: colvarmodule.cpp colvarmodule.h \ colvars_version.h colvarparse.h colvarvalue.h colvartypes.h \ colvarparams.h colvarproxy.h colvar.h colvardeps.h colvarbias.h \ colvarbias_abf.h colvargrid.h colvar_UIestimator.h colvarbias_alb.h \ colvarbias_histogram.h colvarbias_meta.h colvarbias_restraint.h \ - colvarscript.h colvaratoms.h colvarcomp.h colvar_arithmeticpath.h + colvarscript.h colvaratoms.h colvarcomp.h colvar_arithmeticpath.h \ + colvar_geometricpath.h $(COLVARS_OBJ_DIR)colvarparams.o: colvarparams.cpp colvarmodule.h \ colvars_version.h colvarvalue.h colvartypes.h colvarparams.h $(COLVARS_OBJ_DIR)colvarparse.o: colvarparse.cpp colvarmodule.h \ diff --git a/lib/colvars/colvar.cpp b/lib/colvars/colvar.cpp index b853aaa1b8..fb95bda5ec 100644 --- a/lib/colvars/colvar.cpp +++ b/lib/colvars/colvar.cpp @@ -33,6 +33,8 @@ colvar::colvar() dev_null = 0.0; #endif + expand_boundaries = false; + description = "uninitialized colvar"; init_dependencies(); } @@ -474,6 +476,8 @@ int colvar::init_custom_function(std::string const &conf) int colvar::init_grid_parameters(std::string const &conf) { + int error_code = COLVARS_OK; + colvarmodule *cv = cvm::main(); cvm::real default_width = width; @@ -527,15 +531,18 @@ int colvar::init_grid_parameters(std::string const &conf) disable(f_cv_hard_upper_boundary); } + // Parse legacy wall options and set up a harmonicWalls bias if needed + cvm::real lower_wall_k = 0.0, upper_wall_k = 0.0; + cvm::real lower_wall = 0.0, upper_wall = 0.0; std::string lw_conf, uw_conf; + if (get_keyval(conf, "lowerWallConstant", lower_wall_k, 0.0, parse_silent)) { cvm::log("Reading legacy options lowerWall and lowerWallConstant: " - "consider using a harmonicWalls restraint\n(caution: force constant would then be scaled by width^2).\n"); - lower_wall.type(value()); - if (!get_keyval(conf, "lowerWall", lower_wall, lower_boundary)) { - cvm::log("Warning: lowerWall will need to be " - "defined explicitly in the next release.\n"); + "consider using a harmonicWalls restraint (caution: force constant would then be scaled by width^2).\n"); + if (!get_keyval(conf, "lowerWall", lower_wall)) { + error_code != cvm::error("Error: the value of lowerWall must be set " + "explicitly.\n", INPUT_ERROR); } lw_conf = std::string("\n\ lowerWallConstant "+cvm::to_str(lower_wall_k*width*width)+"\n\ @@ -545,11 +552,10 @@ int colvar::init_grid_parameters(std::string const &conf) if (get_keyval(conf, "upperWallConstant", upper_wall_k, 0.0, parse_silent)) { cvm::log("Reading legacy options upperWall and upperWallConstant: " - "consider using a harmonicWalls restraint\n(caution: force constant would then be scaled by width^2).\n"); - upper_wall.type(value()); - if (!get_keyval(conf, "upperWall", upper_wall, upper_boundary)) { - cvm::log("Warning: upperWall will need to be " - "defined explicitly in the next release.\n"); + "consider using a harmonicWalls restraint (caution: force constant would then be scaled by width^2).\n"); + if (!get_keyval(conf, "upperWall", upper_wall)) { + error_code != cvm::error("Error: the value of upperWall must be set " + "explicitly.\n", INPUT_ERROR); } uw_conf = std::string("\n\ upperWallConstant "+cvm::to_str(upper_wall_k*width*width)+"\n\ @@ -558,12 +564,11 @@ int colvar::init_grid_parameters(std::string const &conf) if (lw_conf.size() && uw_conf.size()) { if (lower_wall >= upper_wall) { - cvm::error("Error: the upper wall, "+ - cvm::to_str(upper_wall)+ - ", is not higher than the lower wall, "+ - cvm::to_str(lower_wall)+".\n", - INPUT_ERROR); - return INPUT_ERROR; + error_code |= cvm::error("Error: the upper wall, "+ + cvm::to_str(upper_wall)+ + ", is not higher than the lower wall, "+ + cvm::to_str(lower_wall)+".\n", + INPUT_ERROR); } } @@ -575,7 +580,7 @@ harmonicWalls {\n\ colvars "+this->name+"\n"+lw_conf+uw_conf+"\ timeStepFactor "+cvm::to_str(time_step_factor)+"\n"+ "}\n"); - cv->append_new_config(walls_conf); + error_code |= cv->append_new_config(walls_conf); } } @@ -588,29 +593,27 @@ harmonicWalls {\n\ // consistency checks for boundaries and walls if (is_enabled(f_cv_lower_boundary) && is_enabled(f_cv_upper_boundary)) { if (lower_boundary >= upper_boundary) { - cvm::error("Error: the upper boundary, "+ - cvm::to_str(upper_boundary)+ - ", is not higher than the lower boundary, "+ - cvm::to_str(lower_boundary)+".\n", - INPUT_ERROR); - return INPUT_ERROR; + error_code |= cvm::error("Error: the upper boundary, "+ + cvm::to_str(upper_boundary)+ + ", is not higher than the lower boundary, "+ + cvm::to_str(lower_boundary)+".\n", + INPUT_ERROR); } } - get_keyval(conf, "expandBoundaries", expand_boundaries, false); + get_keyval(conf, "expandBoundaries", expand_boundaries, expand_boundaries); if (expand_boundaries && periodic_boundaries()) { - cvm::error("Error: trying to expand boundaries that already " - "cover a whole period of a periodic colvar.\n", - INPUT_ERROR); - return INPUT_ERROR; + error_code |= cvm::error("Error: trying to expand boundaries that already " + "cover a whole period of a periodic colvar.\n", + INPUT_ERROR); } + if (expand_boundaries && is_enabled(f_cv_hard_lower_boundary) && is_enabled(f_cv_hard_upper_boundary)) { - cvm::error("Error: inconsistent configuration " - "(trying to expand boundaries with both " - "hardLowerBoundary and hardUpperBoundary enabled).\n", - INPUT_ERROR); - return INPUT_ERROR; + error_code |= cvm::error("Error: inconsistent configuration " + "(trying to expand boundaries, but both " + "hardLowerBoundary and hardUpperBoundary " + "are enabled).\n", INPUT_ERROR); } return COLVARS_OK; @@ -2077,12 +2080,12 @@ void colvar::wrap(colvarvalue &x_unwrapped) const // ******************** INPUT FUNCTIONS ******************** -std::istream & colvar::read_restart(std::istream &is) +std::istream & colvar::read_state(std::istream &is) { size_t const start_pos = is.tellg(); std::string conf; - if ( !(is >> colvarparse::read_block("colvar", conf)) ) { + if ( !(is >> colvarparse::read_block("colvar", &conf)) ) { // this is not a colvar block is.clear(); is.seekg(start_pos, std::ios::beg); @@ -2092,15 +2095,24 @@ std::istream & colvar::read_restart(std::istream &is) { std::string check_name = ""; - if ( (get_keyval(conf, "name", check_name, - std::string(""), colvarparse::parse_silent)) && - (check_name != name) ) { - cvm::error("Error: the state file does not match the " - "configuration file, at colvar \""+name+"\".\n"); - } + get_keyval(conf, "name", check_name, + std::string(""), colvarparse::parse_silent); if (check_name.size() == 0) { cvm::error("Error: Collective variable in the " - "restart file without any identifier.\n"); + "restart file without any identifier.\n", INPUT_ERROR); + is.clear(); + is.seekg(start_pos, std::ios::beg); + is.setstate(std::ios::failbit); + return is; + } + + if (check_name != name) { + if (cvm::debug()) { + cvm::log("Ignoring state of colvar \""+check_name+ + "\": this colvar is named \""+name+"\".\n"); + } + is.seekg(start_pos, std::ios::beg); + return is; } } @@ -2199,7 +2211,7 @@ std::istream & colvar::read_traj(std::istream &is) // ******************** OUTPUT FUNCTIONS ******************** -std::ostream & colvar::write_restart(std::ostream &os) { +std::ostream & colvar::write_state(std::ostream &os) { os << "colvar {\n" << " name " << name << "\n" diff --git a/lib/colvars/colvar.h b/lib/colvars/colvar.h index f7d5a55627..e6fafbdec3 100644 --- a/lib/colvars/colvar.h +++ b/lib/colvars/colvar.h @@ -229,17 +229,9 @@ public: /// \brief Location of the lower boundary colvarvalue lower_boundary; - /// \brief Location of the lower wall - colvarvalue lower_wall; - /// \brief Force constant for the lower boundary potential (|x-xb|^2) - cvm::real lower_wall_k; /// \brief Location of the upper boundary colvarvalue upper_boundary; - /// \brief Location of the upper wall - colvarvalue upper_wall; - /// \brief Force constant for the upper boundary potential (|x-xb|^2) - cvm::real upper_wall_k; /// \brief Is the interval defined by the two boundaries periodic? bool periodic_boundaries() const; @@ -453,9 +445,9 @@ public: std::ostream & write_traj_label(std::ostream &os); /// Read the collective variable from a restart file - std::istream & read_restart(std::istream &is); + std::istream & read_state(std::istream &is); /// Write the collective variable to a restart file - std::ostream & write_restart(std::ostream &os); + std::ostream & write_state(std::ostream &os); /// Write output files (if defined, e.g. in analysis mode) int write_output_files(); diff --git a/lib/colvars/colvarbias.cpp b/lib/colvars/colvarbias.cpp index ff7bbad19b..09bcca01b5 100644 --- a/lib/colvars/colvarbias.cpp +++ b/lib/colvars/colvarbias.cpp @@ -15,8 +15,10 @@ colvarbias::colvarbias(char const *key) - : bias_type(to_lower_cppstr(key)) { + bias_type = to_lower_cppstr(key); + state_keyword = bias_type; + description = "uninitialized " + cvm::to_str(key) + " bias"; init_dependencies(); rank = 1; @@ -25,6 +27,7 @@ colvarbias::colvarbias(char const *key) b_output_energy = false; reset(); state_file_step = 0L; + matching_state = false; } @@ -80,10 +83,21 @@ int colvarbias::init(std::string const &conf) cvm::log("Reinitializing bias \""+name+"\".\n"); } + colvar_values.resize(num_variables()); + + for (i = 0; i < num_variables(); i++) { + colvar_values[i].type(colvars[i]->value().type()); + colvar_forces[i].type(colvar_values[i].type()); + previous_colvar_forces[i].type(colvar_values[i].type()); + } + output_prefix = cvm::output_prefix(); get_keyval(conf, "outputEnergy", b_output_energy, b_output_energy); + // Disabled by default in base class; default value can be overridden by derived class constructor + get_keyval_feature(this, conf, "bypassExtendedLagrangian", f_cvb_bypass_ext_lagrangian, is_enabled(f_cvb_bypass_ext_lagrangian), parse_silent); + get_keyval(conf, "timeStepFactor", time_step_factor, 1); if (time_step_factor < 1) { cvm::error("Error: timeStepFactor must be 1 or greater.\n"); @@ -114,6 +128,11 @@ int colvarbias::init_dependencies() { init_feature(f_cvb_apply_force, "apply force", f_type_user); require_feature_children(f_cvb_apply_force, f_cv_gradient); + init_feature(f_cvb_bypass_ext_lagrangian, "bypass extended-Lagrangian coordinates", f_type_user); + // The exclusion below prevents the inconsistency where biasing forces are applied onto + // the actual colvar, while total forces are measured on the extended coordinate + exclude_feature_self(f_cvb_bypass_ext_lagrangian, f_cvb_get_total_force); + init_feature(f_cvb_get_total_force, "obtain total force", f_type_dynamic); require_feature_children(f_cvb_get_total_force, f_cv_total_force); @@ -158,6 +177,12 @@ int colvarbias::init_dependencies() { // only compute TI samples when deriving from colvarbias_ti feature_states[f_cvb_calc_ti_samples].available = false; + // The feature f_cvb_bypass_ext_lagrangian is only implemented by some derived classes + // (initially, harmonicWalls) + feature_states[f_cvb_bypass_ext_lagrangian].available = false; + // disabled by default; can be changed by derived classes that implement it + feature_states[f_cvb_bypass_ext_lagrangian].enabled = false; + return COLVARS_OK; } @@ -265,6 +290,11 @@ int colvarbias::update() has_data = true; + // Update the cached colvar values + for (size_t i = 0; i < num_variables(); i++) { + colvar_values[i] = colvars[i]->value(); + } + error_code |= calc_energy(NULL); error_code |= calc_forces(NULL); @@ -304,9 +334,11 @@ void colvarbias::communicate_forces() // may send forces to the same colvar // which is why rescaling has to happen now: the colvar is not // aware of this bias' time_step_factor - variables(i)->add_bias_force(cvm::real(time_step_factor) * colvar_forces[i]); - } - for (i = 0; i < num_variables(); i++) { + if (is_enabled(f_cvb_bypass_ext_lagrangian)) { + variables(i)->add_bias_force_actual_value(cvm::real(time_step_factor) * colvar_forces[i]); + } else { + variables(i)->add_bias_force(cvm::real(time_step_factor) * colvar_forces[i]); + } previous_colvar_forces[i] = colvar_forces[i]; } } @@ -368,20 +400,27 @@ std::string const colvarbias::get_state_params() const int colvarbias::set_state_params(std::string const &conf) { - std::string new_name = ""; - if (colvarparse::get_keyval(conf, "name", new_name, - std::string(""), colvarparse::parse_silent) && - (new_name != this->name)) { - cvm::error("Error: in the state file, the " - "\""+bias_type+"\" block has a different name, \""+new_name+ - "\": different system?\n", INPUT_ERROR); - } + matching_state = false; - if (name.size() == 0) { + std::string check_name = ""; + colvarparse::get_keyval(conf, "name", check_name, + std::string(""), colvarparse::parse_silent); + + if (check_name.size() == 0) { cvm::error("Error: \""+bias_type+"\" block within the restart file " "has no identifiers.\n", INPUT_ERROR); } + if (check_name != this->name) { + if (cvm::debug()) { + cvm::log("Ignoring state of bias \""+check_name+ + "\": this bias is named \""+name+"\".\n"); + } + return COLVARS_OK; + } + + matching_state = true; + colvarparse::get_keyval(conf, "step", state_file_step, cvm::step_absolute(), colvarparse::parse_silent); @@ -396,7 +435,7 @@ std::ostream & colvarbias::write_state(std::ostream &os) } os.setf(std::ios::scientific, std::ios::floatfield); os.precision(cvm::cv_prec); - os << bias_type << " {\n" + os << state_keyword << " {\n" << " configuration {\n"; std::istringstream is(get_state_params()); std::string line; @@ -415,13 +454,12 @@ std::istream & colvarbias::read_state(std::istream &is) size_t const start_pos = is.tellg(); std::string key, brace, conf; - if ( !(is >> key) || !(key == bias_type) || + if ( !(is >> key) || !(key == state_keyword || key == bias_type) || !(is >> brace) || !(brace == "{") || - !(is >> colvarparse::read_block("configuration", conf)) || + !(is >> colvarparse::read_block("configuration", &conf)) || (set_state_params(conf) != COLVARS_OK) ) { - if (key != bias_type) - cvm::log("Found key \"" + key + "\" instead of \"" + bias_type + "\"\n"); - cvm::error("Error: in reading state configuration for \""+bias_type+"\" bias \""+ + cvm::error("Error: in reading state configuration for \""+bias_type+ + "\" bias \""+ this->name+"\" at position "+ cvm::to_str(static_cast(is.tellg()))+ " in stream.\n", INPUT_ERROR); @@ -431,6 +469,15 @@ std::istream & colvarbias::read_state(std::istream &is) return is; } + if (matching_state == false) { + // This state is not for this bias + is.seekg(start_pos, std::ios::beg); + return is; + } + + cvm::log("Restarting "+bias_type+" bias \""+name+"\" from step number "+ + cvm::to_str(state_file_step)+".\n"); + if (!read_state_data(is)) { cvm::error("Error: in reading state data for \""+bias_type+"\" bias \""+ this->name+"\" at position "+ diff --git a/lib/colvars/colvarbias.h b/lib/colvars/colvarbias.h index ed72c6063d..5179c42853 100644 --- a/lib/colvars/colvarbias.h +++ b/lib/colvars/colvarbias.h @@ -23,9 +23,12 @@ public: /// Name of this bias std::string name; - /// Type of this bias + /// Keyword indicating the type of this bias std::string bias_type; + /// Keyword used in state files (== bias_type most of the time) + std::string state_keyword; + /// If there is more than one bias of this type, record its rank int rank; @@ -65,7 +68,7 @@ public: virtual int calc_forces(std::vector const *values); /// Send forces to the collective variables - virtual void communicate_forces(); + void communicate_forces(); /// Carry out operations needed before next step is run virtual int end_of_step(); @@ -144,10 +147,10 @@ public: std::istream & read_state_data_key(std::istream &is, char const *key); /// Write the bias configuration to a restart file or other stream - virtual std::ostream & write_state(std::ostream &os); + std::ostream & write_state(std::ostream &os); /// Read the bias configuration from a restart file or other stream - virtual std::istream & read_state(std::istream &is); + std::istream & read_state(std::istream &is); /// Write a label to the trajectory file (comment line) virtual std::ostream & write_traj_label(std::ostream &os); @@ -207,6 +210,9 @@ protected: /// through each colvar object std::vector colvars; + /// \brief Up to date value of each colvar + std::vector colvar_values; + /// \brief Current forces from this bias to the variables std::vector colvar_forces; @@ -226,6 +232,9 @@ protected: /// \brief Step number read from the last state file cvm::step_number state_file_step; + /// Flag used to tell if the state string being read is for this bias + bool matching_state; + }; diff --git a/lib/colvars/colvarbias_abf.cpp b/lib/colvars/colvarbias_abf.cpp index bcd532e680..5382a828f7 100644 --- a/lib/colvars/colvarbias_abf.cpp +++ b/lib/colvars/colvarbias_abf.cpp @@ -115,7 +115,7 @@ int colvarbias_abf::init(std::string const &conf) 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); + colvars[i]->enable(f_cv_grid); // Could be a child dependency of a f_cvb_use_grids feature if (hide_Jacobian) { colvars[i]->enable(f_cv_hide_Jacobian); } diff --git a/lib/colvars/colvarbias_alb.cpp b/lib/colvars/colvarbias_alb.cpp index 1d20245fb2..3508270bf6 100644 --- a/lib/colvars/colvarbias_alb.cpp +++ b/lib/colvars/colvarbias_alb.cpp @@ -246,6 +246,12 @@ int colvarbias_alb::update() int colvarbias_alb::set_state_params(std::string const &conf) { + int error_code = colvarbias::set_state_params(conf); + + if (error_code != COLVARS_OK) { + return error_code; + } + if (!get_keyval(conf, "setCoupling", set_coupling)) cvm::fatal_error("Error: current setCoupling is missing from the restart.\n"); diff --git a/lib/colvars/colvarbias_histogram.cpp b/lib/colvars/colvarbias_histogram.cpp index b59a63f6e3..92985b0f61 100644 --- a/lib/colvars/colvarbias_histogram.cpp +++ b/lib/colvars/colvarbias_histogram.cpp @@ -17,6 +17,7 @@ colvarbias_histogram::colvarbias_histogram(char const *key) : colvarbias(key), grid(NULL), out_name("") { + provide(f_cvb_bypass_ext_lagrangian); // Allow histograms of actual cv for extended-Lagrangian } @@ -84,6 +85,10 @@ int colvarbias_histogram::init(std::string const &conf) grid = new colvar_grid_scalar(); grid->init_from_colvars(colvars); + if (is_enabled(f_cvb_bypass_ext_lagrangian)) { + grid->request_actual_value(); + } + { std::string grid_conf; if (key_lookup(conf, "histogramGrid", &grid_conf)) { diff --git a/lib/colvars/colvarbias_meta.cpp b/lib/colvars/colvarbias_meta.cpp index 267d556be6..05f293d872 100644 --- a/lib/colvars/colvarbias_meta.cpp +++ b/lib/colvars/colvarbias_meta.cpp @@ -38,7 +38,12 @@ colvarbias_meta::colvarbias_meta(char const *key) new_hills_begin = hills.end(); hills_traj_os = NULL; + hill_width = 0.0; + + new_hill_freq = 1000; + use_grids = true; + grids_freq = 0; rebin_grids = false; hills_energy = NULL; hills_energy_gradients = NULL; @@ -48,6 +53,8 @@ colvarbias_meta::colvarbias_meta(char const *key) dump_fes_save = false; dump_replica_fes = false; + b_hills_traj = false; + ebmeta_equil_steps = 0L; replica_update_freq = 0; @@ -58,6 +65,7 @@ colvarbias_meta::colvarbias_meta(char const *key) int colvarbias_meta::init(std::string const &conf) { int error_code = COLVARS_OK; + size_t i = 0; error_code |= colvarbias::init(conf); error_code |= colvarbias_ti::init(conf); @@ -71,16 +79,38 @@ int colvarbias_meta::init(std::string const &conf) cvm::error("Error: hillWeight must be provided, and a positive number.\n", INPUT_ERROR); } - get_keyval(conf, "newHillFrequency", new_hill_freq, 1000); + get_keyval(conf, "newHillFrequency", new_hill_freq, new_hill_freq); if (new_hill_freq > 0) { enable(f_cvb_history_dependent); + if (grids_freq == 0) { + grids_freq = new_hill_freq; + } } - get_keyval(conf, "hillWidth", hill_width, cvm::sqrt(2.0 * PI) / 2.0); - cvm::log("Half-widths of the Gaussian hills (sigma's):\n"); - for (size_t i = 0; i < num_variables(); i++) { - cvm::log(variables(i)->name+std::string(": ")+ - cvm::to_str(0.5 * variables(i)->width * hill_width)); + get_keyval(conf, "gaussianSigmas", colvar_sigmas, colvar_sigmas); + + get_keyval(conf, "hillWidth", hill_width, hill_width); + + if ((colvar_sigmas.size() > 0) && (hill_width > 0.0)) { + error_code |= cvm::error("Error: hillWidth and gaussianSigmas are " + "mutually exclusive.", INPUT_ERROR); + } + + if (hill_width > 0.0) { + colvar_sigmas.resize(num_variables()); + // Print the calculated sigma parameters + cvm::log("Half-widths of the Gaussian hills (sigma's):\n"); + for (i = 0; i < num_variables(); i++) { + colvar_sigmas[i] = variables(i)->width * hill_width / 2.0; + cvm::log(variables(i)->name+std::string(": ")+ + cvm::to_str(colvar_sigmas[i])); + } + } + + if (colvar_sigmas.size() == 0) { + error_code |= cvm::error("Error: positive values are required for " + "either hillWidth or gaussianSigmas.", + INPUT_ERROR); } { @@ -95,11 +125,18 @@ int colvarbias_meta::init(std::string const &conf) get_keyval(conf, "useGrids", use_grids, use_grids); if (use_grids) { - get_keyval(conf, "gridsUpdateFrequency", grids_freq, new_hill_freq); + + for (i = 0; i < num_variables(); i++) { + if (2.0*colvar_sigmas[i] < variables(i)->width) { + cvm::log("Warning: gaussianSigmas is too narrow for the grid " + "spacing along "+variables(i)->name+"."); + } + } + + get_keyval(conf, "gridsUpdateFrequency", grids_freq, grids_freq); get_keyval(conf, "rebinGrids", rebin_grids, rebin_grids); expand_grids = false; - size_t i; for (i = 0; i < num_variables(); i++) { variables(i)->enable(f_cv_grid); // Could be a child dependency of a f_cvb_use_grids feature if (variables(i)->expand_boundaries) { @@ -116,15 +153,17 @@ int colvarbias_meta::init(std::string const &conf) get_keyval(conf, "keepHills", keep_hills, keep_hills); get_keyval(conf, "keepFreeEnergyFiles", dump_fes_save, dump_fes_save); - hills_energy = new colvar_grid_scalar(colvars); - hills_energy_gradients = new colvar_grid_gradient(colvars); + if (hills_energy == NULL) { + hills_energy = new colvar_grid_scalar(colvars); + hills_energy_gradients = new colvar_grid_gradient(colvars); + } } else { dump_fes = false; } - get_keyval(conf, "writeHillsTrajectory", b_hills_traj, false); + get_keyval(conf, "writeHillsTrajectory", b_hills_traj, b_hills_traj); error_code |= init_replicas_params(conf); error_code |= init_well_tempered_params(conf); @@ -323,7 +362,7 @@ int colvarbias_meta::clear_state_data() // ********************************************************************** std::list::const_iterator -colvarbias_meta::create_hill(colvarbias_meta::hill const &h) +colvarbias_meta::add_hill(colvarbias_meta::hill const &h) { hill_iter const hills_end = hills.end(); hills.push_back(h); @@ -563,12 +602,14 @@ int colvarbias_meta::update_bias() case single_replica: - create_hill(hill(hill_weight*hills_scale, colvars, hill_width)); + add_hill(hill(cvm::step_absolute(), hill_weight*hills_scale, + colvar_values, colvar_sigmas)); break; case multiple_replicas: - create_hill(hill(hill_weight*hills_scale, colvars, hill_width, replica_id)); + add_hill(hill(cvm::step_absolute(), hill_weight*hills_scale, + colvar_values, colvar_sigmas, replica_id)); std::ostream *replica_hills_os = cvm::proxy->get_output_stream(replica_hills_file); if (replica_hills_os) { @@ -730,35 +771,21 @@ void colvarbias_meta::calc_hills(colvarbias_meta::hill_iter h_first, std::vector const *values) { size_t i = 0; - std::vector curr_values(num_variables()); - for (i = 0; i < num_variables(); i++) { - curr_values[i].type(variables(i)->value()); - } - - if (values) { - for (i = 0; i < num_variables(); i++) { - curr_values[i] = (*values)[i]; - } - } else { - for (i = 0; i < num_variables(); i++) { - curr_values[i] = variables(i)->value(); - } - } for (hill_iter h = h_first; h != h_last; h++) { // compute the gaussian exponent cvm::real cv_sqdev = 0.0; for (i = 0; i < num_variables(); i++) { - colvarvalue const &x = curr_values[i]; + colvarvalue const &x = values ? (*values)[i] : colvar_values[i]; colvarvalue const ¢er = h->centers[i]; - cvm::real const half_width = 0.5 * h->widths[i]; - cv_sqdev += (variables(i)->dist2(x, center)) / (half_width*half_width); + cvm::real const sigma = h->sigmas[i]; + cv_sqdev += (variables(i)->dist2(x, center)) / (sigma*sigma); } // compute the gaussian if (cv_sqdev > 23.0) { - // set it to zero if the exponent is more negative than log(1.0E-05) + // set it to zero if the exponent is more negative than log(1.0E-06) h->value(0.0); } else { h->value(cvm::exp(-0.5*cv_sqdev)); @@ -775,22 +802,22 @@ void colvarbias_meta::calc_hills_force(size_t const &i, std::vector const *values) { // Retrieve the value of the colvar - colvarvalue const x(values ? (*values)[i] : variables(i)->value()); + colvarvalue const x(values ? (*values)[i] : colvar_values[i]); // do the type check only once (all colvarvalues in the hills series // were already saved with their types matching those in the // colvars) hill_iter h; - switch (variables(i)->value().type()) { + switch (x.type()) { case colvarvalue::type_scalar: for (h = h_first; h != h_last; h++) { if (h->value() == 0.0) continue; colvarvalue const ¢er = h->centers[i]; - cvm::real const half_width = 0.5 * h->widths[i]; + cvm::real const sigma = h->sigmas[i]; forces[i].real_value += - ( h->weight() * h->value() * (0.5 / (half_width*half_width)) * + ( h->weight() * h->value() * (0.5 / (sigma*sigma)) * (variables(i)->dist2_lgrad(x, center)).real_value ); } break; @@ -801,9 +828,9 @@ void colvarbias_meta::calc_hills_force(size_t const &i, for (h = h_first; h != h_last; h++) { if (h->value() == 0.0) continue; colvarvalue const ¢er = h->centers[i]; - cvm::real const half_width = 0.5 * h->widths[i]; + cvm::real const sigma = h->sigmas[i]; forces[i].rvector_value += - ( h->weight() * h->value() * (0.5 / (half_width*half_width)) * + ( h->weight() * h->value() * (0.5 / (sigma*sigma)) * (variables(i)->dist2_lgrad(x, center)).rvector_value ); } break; @@ -813,9 +840,9 @@ void colvarbias_meta::calc_hills_force(size_t const &i, for (h = h_first; h != h_last; h++) { if (h->value() == 0.0) continue; colvarvalue const ¢er = h->centers[i]; - cvm::real const half_width = 0.5 * h->widths[i]; + cvm::real const sigma = h->sigmas[i]; forces[i].quaternion_value += - ( h->weight() * h->value() * (0.5 / (half_width*half_width)) * + ( h->weight() * h->value() * (0.5 / (sigma*sigma)) * (variables(i)->dist2_lgrad(x, center)).quaternion_value ); } break; @@ -824,9 +851,9 @@ void colvarbias_meta::calc_hills_force(size_t const &i, for (h = h_first; h != h_last; h++) { if (h->value() == 0.0) continue; colvarvalue const ¢er = h->centers[i]; - cvm::real const half_width = 0.5 * h->widths[i]; + cvm::real const sigma = h->sigmas[i]; forces[i].vector1d_value += - ( h->weight() * h->value() * (0.5 / (half_width*half_width)) * + ( h->weight() * h->value() * (0.5 / (sigma*sigma)) * (variables(i)->dist2_lgrad(x, center)).vector1d_value ); } break; @@ -1246,14 +1273,20 @@ void colvarbias_meta::read_replica_files() int colvarbias_meta::set_state_params(std::string const &state_conf) { - std::string new_replica = ""; - if (colvarparse::get_keyval(state_conf, "replicaID", new_replica, + int error_code = colvarbias::set_state_params(state_conf); + + if (error_code != COLVARS_OK) { + return error_code; + } + + std::string check_replica = ""; + if (colvarparse::get_keyval(state_conf, "replicaID", check_replica, std::string(""), colvarparse::parse_silent) && - (new_replica != this->replica_id)) { - cvm::error("Error: in the state file, the " - "\"metadynamics\" block has a different replicaID: different system?\n", - INPUT_ERROR); - return INPUT_ERROR; + (check_replica != this->replica_id)) { + return cvm::error("Error: in the state file , the " + "\"metadynamics\" block has a different replicaID ("+ + check_replica+" instead of "+replica_id+").\n", + INPUT_ERROR); } return COLVARS_OK; @@ -1479,17 +1512,18 @@ std::istream & colvarbias_meta::read_hill(std::istream &is) if (!is) return is; // do nothing if failbit is set size_t const start_pos = is.tellg(); + size_t i = 0; std::string data; - if ( !(is >> read_block("hill", data)) ) { + if ( !(is >> read_block("hill", &data)) ) { is.clear(); is.seekg(start_pos, std::ios::beg); is.setstate(std::ios::failbit); return is; } - cvm::step_number h_it; - get_keyval(data, "step", h_it, 0L, parse_silent); + cvm::step_number h_it = 0L; + get_keyval(data, "step", h_it, h_it, parse_restart); if (h_it <= state_file_step) { if (cvm::debug()) cvm::log("Skipping a hill older than the state file for metadynamics bias \""+ @@ -1499,31 +1533,24 @@ std::istream & colvarbias_meta::read_hill(std::istream &is) } cvm::real h_weight; - get_keyval(data, "weight", h_weight, hill_weight, parse_silent); + get_keyval(data, "weight", h_weight, hill_weight, parse_restart); std::vector h_centers(num_variables()); - for (size_t i = 0; i < num_variables(); i++) { + for (i = 0; i < num_variables(); i++) { h_centers[i].type(variables(i)->value()); } - { - // it is safer to read colvarvalue objects one at a time; - // TODO: change this it later - std::string centers_input; - key_lookup(data, "centers", ¢ers_input); - std::istringstream centers_is(centers_input); - for (size_t i = 0; i < num_variables(); i++) { - centers_is >> h_centers[i]; - } - } + get_keyval(data, "centers", h_centers, h_centers, parse_restart); - std::vector h_widths(num_variables()); - get_keyval(data, "widths", h_widths, - std::vector(num_variables(), (cvm::sqrt(2.0 * PI) / 2.0)), - parse_silent); + std::vector h_sigmas(num_variables()); + get_keyval(data, "widths", h_sigmas, h_sigmas, parse_restart); + for (i = 0; i < num_variables(); i++) { + // For backward compatibility, read the widths instead of the sigmas + h_sigmas[i] /= 2.0; + } std::string h_replica = ""; if (comm != single_replica) { - get_keyval(data, "replicaID", h_replica, replica_id, parse_silent); + get_keyval(data, "replicaID", h_replica, replica_id, parse_restart); if (h_replica != replica_id) cvm::fatal_error("Error: trying to read a hill created by replica \""+h_replica+ "\" for replica \""+replica_id+ @@ -1531,7 +1558,7 @@ std::istream & colvarbias_meta::read_hill(std::istream &is) } hill_iter const hills_end = hills.end(); - hills.push_back(hill(h_it, h_weight, h_centers, h_widths, h_replica)); + hills.push_back(hill(h_it, h_weight, h_centers, h_sigmas, h_replica)); if (new_hills_begin == hills_end) { // if new_hills_begin is unset, set it for the first time new_hills_begin = hills.end(); @@ -1753,8 +1780,8 @@ void colvarbias_meta::write_pmf() if (ebmeta) { int nt_points=pmf->number_of_points(); for (int i = 0; i < nt_points; i++) { - cvm:: real pmf_val=0.0; - cvm:: real target_val=target_dist->value(i); + cvm::real pmf_val=0.0; + cvm::real target_val=target_dist->value(i); if (target_val>0) { pmf_val=pmf->value(i); pmf_val=pmf_val+cvm::temperature() * cvm::boltzmann() * cvm::logn(target_val); @@ -1794,8 +1821,8 @@ void colvarbias_meta::write_pmf() if (ebmeta) { int nt_points=pmf->number_of_points(); for (int i = 0; i < nt_points; i++) { - cvm:: real pmf_val=0.0; - cvm:: real target_val=target_dist->value(i); + cvm::real pmf_val=0.0; + cvm::real target_val=target_dist->value(i); if (target_val>0) { pmf_val=pmf->value(i); pmf_val=pmf_val+cvm::temperature() * cvm::boltzmann() * cvm::logn(target_val); @@ -1889,10 +1916,10 @@ std::string colvarbias_meta::hill::output_traj() } os << " "; - for (i = 0; i < widths.size(); i++) { + for (i = 0; i < sigmas.size(); i++) { os << " "; os << std::setprecision(cvm::cv_prec) - << std::setw(cvm::cv_width) << widths[i]; + << std::setw(cvm::cv_width) << sigmas[i]; } os << " "; @@ -1903,6 +1930,47 @@ std::string colvarbias_meta::hill::output_traj() } +colvarbias_meta::hill::hill(cvm::step_number it_in, + cvm::real W_in, + std::vector const &cv_values, + std::vector const &cv_sigmas, + std::string const &replica_in) + : it(it_in), + sW(1.0), + W(W_in), + centers(cv_values.size()), + sigmas(cv_values.size()), + replica(replica_in) +{ + for (size_t i = 0; i < cv_values.size(); i++) { + centers[i].type(cv_values[i]); + centers[i] = cv_values[i]; + sigmas[i] = cv_sigmas[i]; + } + if (cvm::debug()) { + cvm::log("New hill, applied to "+cvm::to_str(cv_values.size())+ + " collective variables, with centers "+ + cvm::to_str(centers)+", sigmas "+ + cvm::to_str(sigmas)+" and weight "+ + cvm::to_str(W)+".\n"); + } +} + + +colvarbias_meta::hill::hill(colvarbias_meta::hill const &h) + : sW(1.0), + W(h.W), + centers(h.centers), + sigmas(h.sigmas), + it(h.it), + replica(h.replica) +{} + + +colvarbias_meta::hill::~hill() +{} + + std::ostream & operator << (std::ostream &os, colvarbias_meta::hill const &h) { os.setf(std::ios::scientific, std::ios::floatfield); @@ -1927,12 +1995,13 @@ std::ostream & operator << (std::ostream &os, colvarbias_meta::hill const &h) } os << "\n"; + // For backward compatibility, write the widths instead of the sigmas os << " widths "; - for (i = 0; i < (h.widths).size(); i++) { + for (i = 0; i < (h.sigmas).size(); i++) { os << " " << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width) - << h.widths[i]; + << 2.0 * h.sigmas[i]; } os << "\n"; diff --git a/lib/colvars/colvarbias_meta.h b/lib/colvars/colvarbias_meta.h index abf1417c32..9f9fc63fc7 100644 --- a/lib/colvars/colvarbias_meta.h +++ b/lib/colvars/colvarbias_meta.h @@ -71,11 +71,14 @@ public: protected: - /// \brief width of a hill + /// Width of a hill in number of grid points /// /// The local width of each collective variable, multiplied by this /// number, provides the hill width along that direction - cvm::real hill_width; + cvm::real hill_width; + + /// The sigma parameters of the Gaussian hills + std::vector colvar_sigmas; /// \brief Number of simulation steps between two hills size_t new_hill_freq; @@ -113,11 +116,11 @@ protected: /// \brief Add a new hill; if a .hills trajectory is written, /// write it there; if there is more than one replica, communicate /// it to the others - virtual std::list::const_iterator create_hill(hill const &h); + std::list::const_iterator add_hill(hill const &h); /// \brief Remove a previously saved hill (returns an iterator for /// the next hill in the list) - virtual std::list::const_iterator delete_hill(hill_iter &h); + std::list::const_iterator delete_hill(hill_iter &h); /// \brief Calculate the values of the hills, incrementing /// bias_energy @@ -266,6 +269,9 @@ class colvarbias_meta::hill { protected: + /// Time step at which this hill was added + cvm::step_number it; + /// Value of the hill function (ranges between 0 and 1) cvm::real hill_value; @@ -275,83 +281,35 @@ protected: /// Maximum height in energy of the hill cvm::real W; - /// Center of the hill in the collective variable space - std::vector centers; + /// Centers of the hill in the collective variable space + std::vector centers; - /// Widths of the hill in the collective variable space - std::vector widths; + /// Half-widths of the hill in the collective variable space + std::vector sigmas; + + /// Identity of the replica who added this hill + std::string replica; public: friend class colvarbias_meta; - /// Time step at which this hill was added - cvm::step_number it; - - /// Identity of the replica who added this hill (only in multiple replica simulations) - std::string replica; - - /// \brief Runtime constructor: data are read directly from - /// collective variables \param weight Weight of the hill \param - /// cv Pointer to the array of collective variables involved \param - /// replica (optional) Identity of the replica which creates the - /// hill - inline hill(cvm::real const &W_in, - std::vector &cv, - cvm::real const &hill_width, - std::string const &replica_in = "") - : sW(1.0), - W(W_in), - centers(cv.size()), - widths(cv.size()), - it(cvm::step_absolute()), - replica(replica_in) - { - for (size_t i = 0; i < cv.size(); i++) { - centers[i].type(cv[i]->value()); - centers[i] = cv[i]->value(); - widths[i] = cv[i]->width * hill_width; - } - if (cvm::debug()) - cvm::log("New hill, applied to "+cvm::to_str(cv.size())+ - " collective variables, with centers "+ - cvm::to_str(centers)+", widths "+ - cvm::to_str(widths)+" and weight "+ - cvm::to_str(W)+".\n"); - } - - /// \brief General constructor: all data are explicitly passed as - /// arguments (used for instance when reading hills saved on a - /// file) \param it Time step of creation of the hill \param - /// weight Weight of the hill \param centers Center of the hill - /// \param widths Width of the hill around centers \param replica - /// (optional) Identity of the replica which creates the hill - inline hill(cvm::step_number const &it_in, - cvm::real const &W_in, - std::vector const ¢ers_in, - std::vector const &widths_in, - std::string const &replica_in = "") - : sW(1.0), - W(W_in), - centers(centers_in), - widths(widths_in), - it(it_in), - replica(replica_in) - {} + /// Constructor of a hill object + /// \param it Step number at which the hill was added + /// \param W Weight of the hill (energy units) + /// \param cv_values Array of collective variable values + /// \param cv_sigmas Array of collective variable values + /// \param replica ID of the replica that creates the hill (optional) + hill(cvm::step_number it, cvm::real W, + std::vector const &cv_values, + std::vector const &cv_sigmas, + std::string const &replica = ""); /// Copy constructor - inline hill(colvarbias_meta::hill const &h) - : sW(1.0), - W(h.W), - centers(h.centers), - widths(h.widths), - it(h.it), - replica(h.replica) - {} + hill(colvarbias_meta::hill const &h); /// Destructor - inline ~hill() - {} + ~hill(); /// Get the energy inline cvm::real energy() @@ -440,8 +398,7 @@ public: std::string output_traj(); /// Write the hill to an output stream - inline friend std::ostream & operator << (std::ostream &os, - hill const &h); + friend std::ostream & operator << (std::ostream &os, hill const &h); }; diff --git a/lib/colvars/colvarbias_restraint.cpp b/lib/colvars/colvarbias_restraint.cpp index 1fd9c84e98..486d77688b 100644 --- a/lib/colvars/colvarbias_restraint.cpp +++ b/lib/colvars/colvarbias_restraint.cpp @@ -17,6 +17,7 @@ colvarbias_restraint::colvarbias_restraint(char const *key) : colvarbias(key), colvarbias_ti(key) { + state_keyword = "restraint"; } @@ -705,67 +706,6 @@ std::ostream & colvarbias_restraint_k_moving::write_traj(std::ostream &os) -// redefined due to legacy state file keyword "harmonic" -std::istream & colvarbias_restraint::read_state(std::istream &is) -{ - size_t const start_pos = is.tellg(); - - std::string key, brace, conf; - if ( !(is >> key) || !(key == "restraint" || key == "harmonic") || - !(is >> brace) || !(brace == "{") || - !(is >> colvarparse::read_block("configuration", conf)) || - (set_state_params(conf) != COLVARS_OK) ) { - cvm::error("Error: in reading state configuration for \""+bias_type+"\" bias \""+ - this->name+"\" at position "+ - cvm::to_str(static_cast(is.tellg()))+ - " in stream.\n", INPUT_ERROR); - is.clear(); - is.seekg(start_pos, std::ios::beg); - is.setstate(std::ios::failbit); - return is; - } - - if (!read_state_data(is)) { - cvm::error("Error: in reading state data for \""+bias_type+"\" bias \""+ - this->name+"\" at position "+ - cvm::to_str(static_cast(is.tellg()))+ - " in stream.\n", INPUT_ERROR); - is.clear(); - is.seekg(start_pos, std::ios::beg); - is.setstate(std::ios::failbit); - } - - is >> brace; - if (brace != "}") { - cvm::log("brace = "+brace+"\n"); - cvm::error("Error: corrupt restart information for \""+bias_type+"\" bias \""+ - this->name+"\": no matching brace at position "+ - cvm::to_str(static_cast(is.tellg()))+" in stream.\n"); - is.setstate(std::ios::failbit); - } - - return is; -} - - -std::ostream & colvarbias_restraint::write_state(std::ostream &os) -{ - os.setf(std::ios::scientific, std::ios::floatfield); - os << "restraint {\n" - << " configuration {\n"; - std::istringstream is(get_state_params()); - std::string line; - while (std::getline(is, line)) { - os << " " << line << "\n"; - } - os << " }\n"; - write_state_data(os); - os << "}\n\n"; - return os; -} - - - colvarbias_restraint_harmonic::colvarbias_restraint_harmonic(char const *key) : colvarbias(key), colvarbias_ti(key), @@ -928,6 +868,9 @@ colvarbias_restraint_harmonic_walls::colvarbias_restraint_harmonic_walls(char co { lower_wall_k = -1.0; upper_wall_k = -1.0; + // This bias implements the bias_actual_colvars feature (most others do not) + provide(f_cvb_bypass_ext_lagrangian); + set_enabled(f_cvb_bypass_ext_lagrangian); // Defaults to enabled } @@ -1075,23 +1018,13 @@ int colvarbias_restraint_harmonic_walls::update() } -void colvarbias_restraint_harmonic_walls::communicate_forces() -{ - for (size_t i = 0; i < num_variables(); i++) { - if (cvm::debug()) { - cvm::log("Communicating a force to colvar \""+ - variables(i)->name+"\".\n"); - } - // Impulse-style multiple timestep - variables(i)->add_bias_force_actual_value(cvm::real(time_step_factor) * colvar_forces[i]); - } -} - - cvm::real colvarbias_restraint_harmonic_walls::colvar_distance(size_t i) const { colvar *cv = variables(i); - colvarvalue const &cvv = variables(i)->actual_value(); + + colvarvalue const &cvv = is_enabled(f_cvb_bypass_ext_lagrangian) ? + variables(i)->actual_value() : + variables(i)->value(); // For a periodic colvar, both walls may be applicable at the same time // in which case we pick the closer one diff --git a/lib/colvars/colvarbias_restraint.h b/lib/colvars/colvarbias_restraint.h index 644835f129..ac25e35646 100644 --- a/lib/colvars/colvarbias_restraint.h +++ b/lib/colvars/colvarbias_restraint.h @@ -35,8 +35,6 @@ public: virtual int set_state_params(std::string const &conf); // virtual std::ostream & write_state_data(std::ostream &os); // virtual std::istream & read_state_data(std::istream &os); - virtual std::ostream & write_state(std::ostream &os); - virtual std::istream & read_state(std::istream &is); virtual std::ostream & write_traj_label(std::ostream &os); virtual std::ostream & write_traj(std::ostream &os); @@ -258,7 +256,6 @@ public: colvarbias_restraint_harmonic_walls(char const *key); virtual int init(std::string const &conf); virtual int update(); - virtual void communicate_forces(); virtual std::string const get_state_params() const; virtual int set_state_params(std::string const &conf); virtual std::ostream & write_state_data(std::ostream &os); diff --git a/lib/colvars/colvardeps.cpp b/lib/colvars/colvardeps.cpp index 8425982be4..f83458b51c 100644 --- a/lib/colvars/colvardeps.cpp +++ b/lib/colvars/colvardeps.cpp @@ -428,11 +428,11 @@ void colvardeps::require_feature_alt(int f, int g, int h, int i, int j) { void colvardeps::print_state() { size_t i; - cvm::log("Enabled features of \"" + description + "\" (with reference count)"); + cvm::log("Features of \"" + description + "\" ON/OFF (refcount)"); for (i = 0; i < feature_states.size(); i++) { - if (is_enabled(i)) - cvm::log("- " + features()[i]->description + " (" - + cvm::to_str(feature_states[i].ref_count) + ")"); + std::string onoff = is_enabled(i) ? "ON" : "OFF"; + cvm::log("- " + features()[i]->description + " " + onoff + " (" + + cvm::to_str(feature_states[i].ref_count) + ")"); } cvm::increase_depth(); for (i=0; i> key) && (key == std::string("grid_parameters"))) { is.seekg(start_pos, std::ios::beg); - is >> colvarparse::read_block("grid_parameters", conf); + is >> colvarparse::read_block("grid_parameters", &conf); parse_params(conf, colvarparse::parse_silent); } else { cvm::log("Grid parameters are missing in the restart file, using those from the configuration.\n"); diff --git a/lib/colvars/colvarmodule.cpp b/lib/colvars/colvarmodule.cpp index ecf0ae800d..83632d9458 100644 --- a/lib/colvars/colvarmodule.cpp +++ b/lib/colvars/colvarmodule.cpp @@ -1284,7 +1284,7 @@ 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 (is >> colvarparse::read_block("configuration", &restart_conf)) { parse->get_keyval(restart_conf, "step", it_restart, static_cast(0), @@ -1329,30 +1329,84 @@ std::istream & colvarmodule::read_restart(std::istream &is) parse->clear_keyword_registry(); } - // colvars restart - cvm::increase_depth(); - for (std::vector::iterator cvi = colvars.begin(); - cvi != colvars.end(); - cvi++) { - if ( !((*cvi)->read_restart(is)) ) { - cvm::error("Error: in reading restart configuration for collective variable \""+ - (*cvi)->name+"\".\n", - INPUT_ERROR); + print_total_forces_errning(warn_total_forces); + + read_objects_state(is); + + return is; +} + + + +std::istream & colvarmodule::read_objects_state(std::istream &is) +{ + size_t pos = 0; + std::string word; + + while (is.good()) { + pos = is.tellg(); + word.clear(); + is >> word; + + if (word.size()) { + + is.seekg(pos, std::ios::beg); + + if (word == "colvar") { + + cvm::increase_depth(); + for (std::vector::iterator cvi = colvars.begin(); + cvi != colvars.end(); + cvi++) { + if ( !((*cvi)->read_state(is)) ) { + // Here an error signals that the variable is a match, but the + // state is corrupt; otherwise, the variable rewinds is silently + cvm::error("Error: in reading restart configuration for " + "collective variable \""+(*cvi)->name+"\".\n", + INPUT_ERROR); + } + if (static_cast(is.tellg()) > pos) break; // found it + } + cvm::decrease_depth(); + + } else { + + cvm::increase_depth(); + for (std::vector::iterator bi = biases.begin(); + bi != biases.end(); + bi++) { + if (((*bi)->state_keyword != word) && (*bi)->bias_type != word) { + // Skip biases with different type; state_keyword is used to + // support different versions of the state file format + continue; + } + if (!((*bi)->read_state(is))) { + // Same as above, an error means a match but the state is incorrect + cvm::error("Error: in reading restart configuration for bias \""+ + (*bi)->name+"\".\n", + INPUT_ERROR); + } + if (static_cast(is.tellg()) > pos) break; // found it + } + cvm::decrease_depth(); + } } + + if (static_cast(is.tellg()) == pos) { + // This block has not been read by any object: discard it and move on + // to the next one + is >> colvarparse::read_block(word, NULL); + } + + if (!is) break; } - // biases restart - for (std::vector::iterator bi = biases.begin(); - bi != biases.end(); - bi++) { - if (!((*bi)->read_state(is))) { - cvm::error("Error: in reading restart configuration for bias \""+ - (*bi)->name+"\".\n", - INPUT_ERROR); - } - } - cvm::decrease_depth(); + return is; +} + +int colvarmodule::print_total_forces_errning(bool warn_total_forces) +{ if (warn_total_forces) { cvm::log(cvm::line_marker); cvm::log("WARNING: The definition of system forces has changed. Please see:\n"); @@ -1367,10 +1421,11 @@ to:\n\ and load it to continue this simulation.\n"); output_prefix() = output_prefix()+".tmp"; write_restart_file(output_prefix()+".colvars.state"); - cvm::error("Exiting with error until issue is addressed.\n", INPUT_ERROR); + return cvm::error("Exiting with error until issue is addressed.\n", + INPUT_ERROR); } - return is; + return COLVARS_OK; } @@ -1499,7 +1554,7 @@ std::ostream & colvarmodule::write_restart(std::ostream &os) for (std::vector::iterator cvi = colvars.begin(); cvi != colvars.end(); cvi++) { - (*cvi)->write_restart(os); + (*cvi)->write_state(os); } for (std::vector::iterator bi = biases.begin(); diff --git a/lib/colvars/colvarmodule.h b/lib/colvars/colvarmodule.h index d3bc5e1b80..9346e8e1d6 100644 --- a/lib/colvars/colvarmodule.h +++ b/lib/colvars/colvarmodule.h @@ -429,8 +429,15 @@ public: /// (Re)initialize the output trajectory and state file (does not write it yet) int setup_output(); - /// Read the input restart file + /// Read a restart file std::istream & read_restart(std::istream &is); + + /// Read the states of individual objects; allows for changes + std::istream & read_objects_state(std::istream &is); + + /// If needed (old restart file), print the warning that cannot be ignored + int print_total_forces_errning(bool warn_total_forces); + /// Write the output restart file std::ostream & write_restart(std::ostream &os); diff --git a/lib/colvars/colvarparse.cpp b/lib/colvars/colvarparse.cpp index 77f03793a3..a09d6be9ef 100644 --- a/lib/colvars/colvarparse.cpp +++ b/lib/colvars/colvarparse.cpp @@ -840,6 +840,17 @@ bool colvarparse::key_lookup(std::string const &conf, } +colvarparse::read_block::read_block(std::string const &key_in, + std::string *data_in) + : key(key_in), data(data_in) +{ +} + + +colvarparse::read_block::~read_block() +{} + + std::istream & operator>> (std::istream &is, colvarparse::read_block const &rb) { size_t start_pos = is.tellg(); @@ -856,7 +867,9 @@ std::istream & operator>> (std::istream &is, colvarparse::read_block const &rb) } if (next != "{") { - (*rb.data) = next; + if (rb.data) { + *(rb.data) = next; + } return is; } @@ -870,9 +883,15 @@ std::istream & operator>> (std::istream &is, colvarparse::read_block const &rb) br_old = br; br++; } - if (brace_count) (*rb.data).append(line + "\n"); + if (brace_count) { + if (rb.data) { + (rb.data)->append(line + "\n"); + } + } else { - (*rb.data).append(line, 0, br_old); + if (rb.data) { + (rb.data)->append(line, 0, br_old); + } break; } } diff --git a/lib/colvars/colvarparse.h b/lib/colvars/colvarparse.h index f43f6527c8..b7d42fdffa 100644 --- a/lib/colvars/colvarparse.h +++ b/lib/colvars/colvarparse.h @@ -272,14 +272,18 @@ public: /// skipping other blocks class read_block { - std::string const key; + /// The keyword that identifies the block + std::string const key; + + /// Where to keep the data (may be NULL) std::string * const data; public: - inline read_block(std::string const &key_in, std::string &data_in) - : key(key_in), data(&data_in) - {} - inline ~read_block() {} + + read_block(std::string const &key_in, std::string *data_in = NULL); + + ~read_block(); + friend std::istream & operator >> (std::istream &is, read_block const &rb); }; diff --git a/lib/colvars/colvars_version.h b/lib/colvars/colvars_version.h index aa985bedd8..cc8744d62b 100644 --- a/lib/colvars/colvars_version.h +++ b/lib/colvars/colvars_version.h @@ -1,3 +1,3 @@ #ifndef COLVARS_VERSION -#define COLVARS_VERSION "2020-01-27" +#define COLVARS_VERSION "2020-02-25" #endif diff --git a/src/USER-COLVARS/colvarproxy_lammps.cpp b/src/USER-COLVARS/colvarproxy_lammps.cpp index 2129461c9a..dabb0bf923 100644 --- a/src/USER-COLVARS/colvarproxy_lammps.cpp +++ b/src/USER-COLVARS/colvarproxy_lammps.cpp @@ -160,14 +160,20 @@ void colvarproxy_lammps::init(const char *conf_file) } } -void colvarproxy_lammps::add_config_file(const char *conf_file) +int colvarproxy_lammps::add_config_file(const char *conf_file) { - colvars->read_config_file(conf_file); + return colvars->read_config_file(conf_file); } -void colvarproxy_lammps::add_config_string(const std::string &conf) +int colvarproxy_lammps::add_config_string(const std::string &conf) { - colvars->read_config_string(conf); + return colvars->read_config_string(conf); +} + +int colvarproxy_lammps::read_state_file(char const *state_filename) +{ + input_prefix() = std::string(state_filename); + return colvars->setup_input(); } colvarproxy_lammps::~colvarproxy_lammps() diff --git a/src/USER-COLVARS/colvarproxy_lammps.h b/src/USER-COLVARS/colvarproxy_lammps.h index 29ba5023ed..95e7d4fb32 100644 --- a/src/USER-COLVARS/colvarproxy_lammps.h +++ b/src/USER-COLVARS/colvarproxy_lammps.h @@ -86,10 +86,13 @@ class colvarproxy_lammps : public colvarproxy { void write_output_files(); // read additional config from file - void add_config_file(char const *config_filename); + int add_config_file(char const *config_filename); // read additional config from string - void add_config_string(const std::string &config); + int add_config_string(const std::string &config); + + // load a state file + int read_state_file(char const *state_filename); // Request to set the units used internally by Colvars int set_unit_system(std::string const &units_in, bool check_only); diff --git a/src/USER-COLVARS/fix_colvars.cpp b/src/USER-COLVARS/fix_colvars.cpp index 9863e8c20f..7ce2a93680 100644 --- a/src/USER-COLVARS/fix_colvars.cpp +++ b/src/USER-COLVARS/fix_colvars.cpp @@ -502,7 +502,7 @@ int FixColvars::modify_param(int narg, char **arg) if (me == 0) { if (! proxy) error->one(FLERR,"Cannot use fix_modify before initialization"); - proxy->add_config_file(arg[1]); + return proxy->add_config_file(arg[1]) == COLVARS_OK ? 0 : 2; } return 2; } else if (strcmp(arg[0],"config") == 0) { @@ -510,8 +510,16 @@ int FixColvars::modify_param(int narg, char **arg) if (me == 0) { if (! proxy) error->one(FLERR,"Cannot use fix_modify before initialization"); - std::string conf(arg[1]); - proxy->add_config_string(conf); + std::string const conf(arg[1]); + return proxy->add_config_string(conf) == COLVARS_OK ? 0 : 2; + } + return 2; + } else if (strcmp(arg[0],"load") == 0) { + if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); + if (me == 0) { + if (! proxy) + error->one(FLERR,"Cannot use fix_modify before initialization"); + return proxy->read_state_file(arg[1]) == COLVARS_OK ? 0 : 2; } return 2; } From a972850b3905c3ea56dd0f1e1ab06bc2f34b5766 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 4 Mar 2020 14:28:33 -0500 Subject: [PATCH 2/5] require CMake version 3.10. remove tests for older versions. --- cmake/CMakeLists.txt | 5 +---- cmake/Modules/Packages/GPU.cmake | 3 --- cmake/Modules/Packages/LATTE.cmake | 3 --- cmake/Modules/Packages/MSCG.cmake | 3 --- cmake/Modules/Packages/USER-MOLFILE.cmake | 4 ---- 5 files changed, 1 insertion(+), 17 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 13e1d1539f..1b51d0d1c3 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -2,7 +2,7 @@ # CMake build system # This file is part of LAMMPS # Created by Christoph Junghans and Richard Berger -cmake_minimum_required(VERSION 2.8.12) +cmake_minimum_required(VERSION 3.10) project(lammps CXX) set(SOVERSION 0) @@ -355,9 +355,6 @@ endforeach(HEADER) set(MATH_LIBRARIES "m" CACHE STRING "math library") mark_as_advanced( MATH_LIBRARIES ) include(CheckLibraryExists) -if (CMAKE_VERSION VERSION_LESS "3.4") - enable_language(C) # check_library_exists isn't supported without a C compiler before v3.4 -endif() # RB: disabled this check because it breaks with KOKKOS CUDA enabled #foreach(FUNC sin cos) # check_library_exists(${MATH_LIBRARIES} ${FUNC} "" FOUND_${FUNC}_${MATH_LIBRARIES}) diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake index dab9d51a3f..200d8fb51e 100644 --- a/cmake/Modules/Packages/GPU.cmake +++ b/cmake/Modules/Packages/GPU.cmake @@ -1,7 +1,4 @@ if(PKG_GPU) - if (CMAKE_VERSION VERSION_LESS "3.1") - message(FATAL_ERROR "For the GPU package you need at least cmake-3.1") - endif() set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU) set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h ${GPU_SOURCES_DIR}/fix_gpu.h diff --git a/cmake/Modules/Packages/LATTE.cmake b/cmake/Modules/Packages/LATTE.cmake index de7116780b..8bcda84cdc 100644 --- a/cmake/Modules/Packages/LATTE.cmake +++ b/cmake/Modules/Packages/LATTE.cmake @@ -8,9 +8,6 @@ if(PKG_LATTE) endif() option(DOWNLOAD_LATTE "Download the LATTE library instead of using an already installed one" ${DOWNLOAD_LATTE_DEFAULT}) if(DOWNLOAD_LATTE) - if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR - message(FATAL_ERROR "For downlading LATTE you need at least cmake-3.7") - endif() if(CMAKE_GENERATOR STREQUAL "Ninja") message(FATAL_ERROR "Cannot build downloaded LATTE library with Ninja build tool") endif() diff --git a/cmake/Modules/Packages/MSCG.cmake b/cmake/Modules/Packages/MSCG.cmake index b442580583..99d98659ee 100644 --- a/cmake/Modules/Packages/MSCG.cmake +++ b/cmake/Modules/Packages/MSCG.cmake @@ -8,9 +8,6 @@ if(PKG_MSCG) endif() option(DOWNLOAD_MSCG "Download MSCG library instead of using an already installed one)" ${DOWNLOAD_MSCG_DEFAULT}) if(DOWNLOAD_MSCG) - if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR - message(FATAL_ERROR "For downlading MSCG you need at least cmake-3.7") - endif() if(CMAKE_GENERATOR STREQUAL "Ninja") message(FATAL_ERROR "Cannot build downloaded MSCG library with Ninja build tool") endif() diff --git a/cmake/Modules/Packages/USER-MOLFILE.cmake b/cmake/Modules/Packages/USER-MOLFILE.cmake index b8c4234d26..16ffc34994 100644 --- a/cmake/Modules/Packages/USER-MOLFILE.cmake +++ b/cmake/Modules/Packages/USER-MOLFILE.cmake @@ -1,8 +1,4 @@ if(PKG_USER-MOLFILE) - if (CMAKE_VERSION VERSION_LESS "3.10") # due to INTERFACE without a library - message(FATAL_ERROR "For configuring USER-MOLFILE you need CMake 3.10 or later") - endif() - set(MOLFILE_INCLUDE_DIRS "${LAMMPS_LIB_SOURCE_DIR}/molfile" CACHE STRING "Path to VMD molfile plugin headers") add_library(molfile INTERFACE) target_include_directories(molfile INTERFACE ${MOLFILE_INCLUDE_DIRS}) From ab51ae854e515b728a1a599b955e13dc1939f182 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 4 Mar 2020 14:28:47 -0500 Subject: [PATCH 3/5] require C++11 to compile LAMMPS --- src/lmptype.h | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/src/lmptype.h b/src/lmptype.h index 65e46535fc..5c19ab7483 100644 --- a/src/lmptype.h +++ b/src/lmptype.h @@ -28,6 +28,12 @@ #ifndef LMP_LMPTYPE_H #define LMP_LMPTYPE_H +// C++11 check + +#if __cplusplus < 201103L +#error LAMMPS requires a C++11 (or later) compliant compiler. Enable C++11 compatibility or upgrade the compiler. +#endif + #ifndef __STDC_LIMIT_MACROS #define __STDC_LIMIT_MACROS #endif @@ -38,8 +44,8 @@ #include #include -#include // requires C++-11 -#include // requires C++-11 +#include +#include // grrr - IBM Power6 does not provide this def in their system header files From 7bbf070757b58ac8b15ade99e1fe845342eb395d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 4 Mar 2020 14:37:51 -0500 Subject: [PATCH 4/5] document new C++ and CMake requirements in manual --- doc/src/Build_cmake.rst | 6 ++---- doc/src/Build_settings.rst | 10 +++++----- 2 files changed, 7 insertions(+), 9 deletions(-) diff --git a/doc/src/Build_cmake.rst b/doc/src/Build_cmake.rst index 8314afaa0e..939431c6b3 100644 --- a/doc/src/Build_cmake.rst +++ b/doc/src/Build_cmake.rst @@ -95,10 +95,8 @@ this directory or sub-directories within it that CMake creates. directory to un-install all packages. The purge removes all the \*.h files auto-generated by make. -You must have CMake version 2.8 or later on your system to build -LAMMPS. A handful of LAMMPS packages (KOKKOS, LATTE, MSCG) require a -later version. CMake will print a message telling you if a later -version is required. Installation instructions for CMake are below. +You must have CMake version 3.10 or later on your system to build +LAMMPS. Installation instructions for CMake are below. After the initial build, if you edit LAMMPS source files, or add your own new files to the source directory, you can just re-type make from diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index 1e668ee95d..5f835f76a0 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -23,11 +23,11 @@ explain how to do this for building both with CMake and make. C++11 standard compliance ------------------------------------------ -The LAMMPS developers plan to transition to make the C++11 standard the -minimum requirement for compiling LAMMPS. Currently this only applies to -some packages like KOKKOS while the rest aims to be compatible with the C++98 -standard. Most currently used compilers are compatible with C++11; some need -to set extra flags to enable C++11 compliance. Example for GNU c++: +A C++11 standard compatible compiler is a requirement for compiling LAMMPS. +LAMMPS version 3 March 2020 is the last version compatible with the previous +C++98 standard for the core code and most packages. Most currently used +C++ compilers are compatible with C++11, but some older ones may need extra +flags to enable C++11 compliance. Example for GNU c++ 4.8.x: .. code-block:: make From ec87a51a61154915d5d6ad1c30acdc1ebd08c7e6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 4 Mar 2020 14:52:38 -0500 Subject: [PATCH 5/5] put C++11 compliance check into CMake --- cmake/CMakeLists.txt | 9 +++------ 1 file changed, 3 insertions(+), 6 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 1b51d0d1c3..44c864941c 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -55,12 +55,9 @@ if(${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel") set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict -std=c++11") endif() -option(DISABLE_CXX11_REQUIREMENT "Disable check that requires C++11 for compiling LAMMPS" OFF) -if(DISABLE_CXX11_REQUIREMENT) - add_definitions(-DLAMMPS_CXX98) -# else() -# set(CMAKE_CXX_STANDARD 11) -endif() +# we require C++11 +set(CMAKE_CXX_STANDARD 11) +set(CMAKE_CXX_STANDARD_REQUIRED ON) # GNU compiler features if (${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU")