From da01be7c1857c0eff27a61036c7dffeef747079b Mon Sep 17 00:00:00 2001 From: Giacomo Fiorin <giacomo.fiorin@gmail.com> Date: Thu, 10 Aug 2017 09:22:53 -0400 Subject: [PATCH] More robust change from initial to target restraint centers in Colvars --- doc/src/PDF/colvars-refman-lammps.pdf | Bin 570332 -> 570258 bytes lib/colvars/README | 6 +- lib/colvars/colvar.h | 7 +- lib/colvars/colvaratoms.h | 7 +- lib/colvars/colvarbias.cpp | 1 + lib/colvars/colvarbias.h | 6 +- lib/colvars/colvarbias_restraint.cpp | 155 ++++++++++-------- lib/colvars/colvarbias_restraint.h | 11 +- lib/colvars/colvarcomp.h | 8 +- lib/colvars/colvardeps.cpp | 12 +- lib/colvars/colvardeps.h | 3 +- lib/colvars/colvars_version.h | 4 +- lib/colvars/colvarscript.cpp | 2 +- lib/colvars/colvartypes.cpp | 32 +++- lib/colvars/colvartypes.h | 10 -- lib/colvars/colvarvalue.cpp | 44 +++++ lib/colvars/colvarvalue.h | 18 +- src/USER-COLVARS/colvarproxy_lammps_version.h | 2 +- 18 files changed, 216 insertions(+), 112 deletions(-) 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This can be the suffix of one -of the files from either this folder, or from src/MAKE. +of the files from either this folder, or from src/MAKE/MACHINES. *This is only supported by the Install.py within the lib/colvars folder*. When you are done building this library, two files should @@ -53,10 +53,10 @@ settings in Makefile.common should work. For the reference manual see: http://colvars.github.io/colvars-refman-lammps -A copy of reference manual is also in: +A copy of the reference manual is also in: doc/PDF/colvars-refman-lammps.pdf -Also included is a Doxygen-based developer documentation: +Also available is a Doxygen-based developer documentation: http://colvars.github.io/doxygen/html/ The reference article is: diff --git a/lib/colvars/colvar.h b/lib/colvars/colvar.h index 6113e1678b..dfa9e093a5 100644 --- a/lib/colvars/colvar.h +++ b/lib/colvars/colvar.h @@ -88,7 +88,12 @@ public: static std::vector<feature *> cv_features; /// \brief Implementation of the feature list accessor for colvar - std::vector<feature *> &features() { + virtual const std::vector<feature *> &features() + { + return cv_features; + } + virtual std::vector<feature *> &modify_features() + { return cv_features; } diff --git a/lib/colvars/colvaratoms.h b/lib/colvars/colvaratoms.h index dba2890abc..6113fb38a9 100644 --- a/lib/colvars/colvaratoms.h +++ b/lib/colvars/colvaratoms.h @@ -206,7 +206,12 @@ public: static std::vector<feature *> ag_features; /// \brief Implementation of the feature list accessor for atom group - virtual std::vector<feature *> &features() { + virtual const std::vector<feature *> &features() + { + return ag_features; + } + virtual std::vector<feature *> &modify_features() + { return ag_features; } diff --git a/lib/colvars/colvarbias.cpp b/lib/colvars/colvarbias.cpp index e437466be9..636727ca39 100644 --- a/lib/colvars/colvarbias.cpp +++ b/lib/colvars/colvarbias.cpp @@ -384,6 +384,7 @@ std::ostream & colvarbias::write_traj(std::ostream &os) os << " "; if (b_output_energy) os << " " + << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << bias_energy; return os; } diff --git a/lib/colvars/colvarbias.h b/lib/colvars/colvarbias.h index 205e761cfc..a147cd3210 100644 --- a/lib/colvars/colvarbias.h +++ b/lib/colvars/colvarbias.h @@ -175,7 +175,11 @@ public: static std::vector<feature *> cvb_features; /// \brief Implementation of the feature list accessor for colvarbias - virtual std::vector<feature *> &features() + virtual const std::vector<feature *> &features() + { + return cvb_features; + } + virtual std::vector<feature *> &modify_features() { return cvb_features; } diff --git a/lib/colvars/colvarbias_restraint.cpp b/lib/colvars/colvarbias_restraint.cpp index bb6d6164e5..6879190968 100644 --- a/lib/colvars/colvarbias_restraint.cpp +++ b/lib/colvars/colvarbias_restraint.cpp @@ -99,12 +99,9 @@ int colvarbias_restraint_centers::init(std::string const &conf) if (null_centers) { // try to initialize the restraint centers for the first time colvar_centers.resize(num_variables()); - colvar_centers_raw.resize(num_variables()); for (i = 0; i < num_variables(); i++) { colvar_centers[i].type(variables(i)->value()); colvar_centers[i].reset(); - colvar_centers_raw[i].type(variables(i)->value()); - colvar_centers_raw[i].reset(); } } @@ -113,7 +110,6 @@ int colvarbias_restraint_centers::init(std::string const &conf) if (cvm::debug()) { cvm::log("colvarbias_restraint: parsing initial centers, i = "+cvm::to_str(i)+".\n"); } - colvar_centers_raw[i] = colvar_centers[i]; colvar_centers[i].apply_constraints(); } null_centers = false; @@ -141,8 +137,6 @@ int colvarbias_restraint_centers::change_configuration(std::string const &conf) for (size_t i = 0; i < num_variables(); i++) { colvar_centers[i].type(variables(i)->value()); colvar_centers[i].apply_constraints(); - colvar_centers_raw[i].type(variables(i)->value()); - colvar_centers_raw[i] = colvar_centers[i]; } } return COLVARS_OK; @@ -232,7 +226,6 @@ int colvarbias_restraint_moving::set_state_params(std::string const &conf) { if (b_chg_centers || b_chg_force_k) { if (target_nstages) { - // cvm::log ("Reading current stage from the restart.\n"); if (!get_keyval(conf, "stage", stage)) cvm::error("Error: current stage is missing from the restart.\n"); } @@ -265,100 +258,127 @@ int colvarbias_restraint_centers_moving::init(std::string const &conf) size_t i; if (get_keyval(conf, "targetCenters", target_centers, colvar_centers)) { - if (colvar_centers.size() != num_variables()) { + if (target_centers.size() != num_variables()) { cvm::error("Error: number of target centers does not match " - "that of collective variables.\n"); + "that of collective variables.\n", INPUT_ERROR); } b_chg_centers = true; for (i = 0; i < target_centers.size(); i++) { target_centers[i].apply_constraints(); + centers_incr.push_back(colvar_centers[i]); + centers_incr[i].reset(); } } if (b_chg_centers) { - // parse moving restraint options + // parse moving schedule options colvarbias_restraint_moving::init(conf); + if (initial_centers.size() == 0) { + // One-time init + initial_centers = colvar_centers; + } + // Call to check that the definition is correct + for (i = 0; i < num_variables(); i++) { + colvarvalue const midpoint = + colvarvalue::interpolate(initial_centers[i], + target_centers[i], + 0.5); + } } else { target_centers.clear(); return COLVARS_OK; } get_keyval(conf, "outputCenters", b_output_centers, b_output_centers); - get_keyval(conf, "outputAccumulatedWork", b_output_acc_work, b_output_acc_work); + get_keyval(conf, "outputAccumulatedWork", b_output_acc_work, + b_output_acc_work); // TODO this conflicts with stages return COLVARS_OK; } -int colvarbias_restraint_centers_moving::update() +int colvarbias_restraint_centers_moving::update_centers(cvm::real lambda) { - if (b_chg_centers) { + if (cvm::debug()) { + cvm::log("Updating centers for the restraint bias \""+ + this->name+"\": "+cvm::to_str(colvar_centers)+".\n"); + } + size_t i; + for (i = 0; i < num_variables(); i++) { + colvarvalue const c_new = colvarvalue::interpolate(initial_centers[i], + target_centers[i], + lambda); + centers_incr[i] = (c_new).dist2_grad(colvar_centers[i]); + colvar_centers[i] = c_new; + variables(i)->wrap(colvar_centers[i]); + } + if (cvm::debug()) { + cvm::log("New centers for the restraint bias \""+ + this->name+"\": "+cvm::to_str(colvar_centers)+".\n"); + } + return cvm::get_error(); +} - if (cvm::debug()) { - cvm::log("Updating centers for the restraint bias \""+ - this->name+"\": "+cvm::to_str(colvar_centers)+".\n"); - } - if (!centers_incr.size()) { - // if this is the first calculation, calculate the advancement - // at each simulation step (or stage, if applicable) - // (take current stage into account: it can be non-zero - // if we are restarting a staged calculation) - centers_incr.resize(num_variables()); - for (size_t i = 0; i < num_variables(); i++) { - centers_incr[i].type(variables(i)->value()); - centers_incr[i] = (target_centers[i] - colvar_centers_raw[i]) / - cvm::real( target_nstages ? (target_nstages - stage) : - (target_nsteps - cvm::step_absolute())); - } - if (cvm::debug()) { - cvm::log("Center increment for the restraint bias \""+ - this->name+"\": "+cvm::to_str(centers_incr)+" at stage "+cvm::to_str(stage)+ ".\n"); - } - } +int colvarbias_restraint_centers_moving::update() +{ + if (b_chg_centers) { if (target_nstages) { - if ((cvm::step_relative() > 0) - && (cvm::step_absolute() % target_nsteps) == 0 - && stage < target_nstages) { - + // Staged update + if (stage <= target_nstages) { + if ((cvm::step_relative() > 0) && + ((cvm::step_absolute() % target_nsteps) == 1)) { + cvm::real const lambda = + cvm::real(stage)/cvm::real(target_nstages); + update_centers(lambda); + stage++; + cvm::log("Moving restraint \"" + this->name + + "\" stage " + cvm::to_str(stage) + + " : setting centers to " + cvm::to_str(colvar_centers) + + " at step " + cvm::to_str(cvm::step_absolute())); + } else { + for (size_t i = 0; i < num_variables(); i++) { + centers_incr[i].reset(); + } + } + } + } else { + // Continuous update + if (cvm::step_absolute() <= target_nsteps) { + cvm::real const lambda = + cvm::real(cvm::step_absolute())/cvm::real(target_nsteps); + update_centers(lambda); + } else { for (size_t i = 0; i < num_variables(); i++) { - colvar_centers_raw[i] += centers_incr[i]; - colvar_centers[i] = colvar_centers_raw[i]; - variables(i)->wrap(colvar_centers[i]); - colvar_centers[i].apply_constraints(); + centers_incr[i].reset(); } - stage++; - cvm::log("Moving restraint \"" + this->name + - "\" stage " + cvm::to_str(stage) + - " : setting centers to " + cvm::to_str(colvar_centers) + - " at step " + cvm::to_str(cvm::step_absolute())); } - } else if ((cvm::step_relative() > 0) && (cvm::step_absolute() <= target_nsteps)) { - // move the restraint centers in the direction of the targets - // (slow growth) + } + + if (cvm::step_relative() == 0) { for (size_t i = 0; i < num_variables(); i++) { - colvar_centers_raw[i] += centers_incr[i]; - colvar_centers[i] = colvar_centers_raw[i]; - variables(i)->wrap(colvar_centers[i]); - colvar_centers[i].apply_constraints(); + // finite differences are undefined when restarting + centers_incr[i].reset(); } } if (cvm::debug()) { - cvm::log("New centers for the restraint bias \""+ - this->name+"\": "+cvm::to_str(colvar_centers)+".\n"); + cvm::log("Center increment for the restraint bias \""+ + this->name+"\": "+cvm::to_str(centers_incr)+ + " at stage "+cvm::to_str(stage)+ ".\n"); } } - return COLVARS_OK; + return cvm::get_error(); } int colvarbias_restraint_centers_moving::update_acc_work() { if (b_output_acc_work) { - if ((cvm::step_relative() > 0) || (cvm::step_absolute() == 0)) { + if ((cvm::step_relative() > 0) && + (cvm::step_absolute() <= target_nsteps)) { for (size_t i = 0; i < num_variables(); i++) { // project forces on the calculated increments at this step acc_work += colvar_forces[i] * centers_incr[i]; @@ -383,13 +403,6 @@ std::string const colvarbias_restraint_centers_moving::get_state_params() const << colvar_centers[i]; } os << "\n"; - os << "centers_raw "; - for (i = 0; i < num_variables(); i++) { - os << " " - << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width) - << colvar_centers_raw[i]; - } - os << "\n"; if (b_output_acc_work) { os << "accumulatedWork " @@ -398,7 +411,7 @@ std::string const colvarbias_restraint_centers_moving::get_state_params() const } } - return colvarbias_restraint_moving::get_state_params() + os.str(); + return os.str(); } @@ -410,8 +423,6 @@ int colvarbias_restraint_centers_moving::set_state_params(std::string const &con // cvm::log ("Reading the updated restraint centers from the restart.\n"); if (!get_keyval(conf, "centers", colvar_centers)) cvm::error("Error: restraint centers are missing from the restart.\n"); - if (!get_keyval(conf, "centers_raw", colvar_centers_raw)) - cvm::error("Error: \"raw\" restraint centers are missing from the restart.\n"); if (b_output_acc_work) { if (!get_keyval(conf, "accumulatedWork", acc_work)) cvm::error("Error: accumulatedWork is missing from the restart.\n"); @@ -609,7 +620,7 @@ std::string const colvarbias_restraint_k_moving::get_state_params() const << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) << force_k << "\n"; } - return colvarbias_restraint_moving::get_state_params() + os.str(); + return os.str(); } @@ -770,6 +781,7 @@ cvm::real colvarbias_restraint_harmonic::d_restraint_potential_dk(size_t i) cons std::string const colvarbias_restraint_harmonic::get_state_params() const { return colvarbias_restraint::get_state_params() + + colvarbias_restraint_moving::get_state_params() + colvarbias_restraint_centers_moving::get_state_params() + colvarbias_restraint_k_moving::get_state_params(); } @@ -779,6 +791,7 @@ int colvarbias_restraint_harmonic::set_state_params(std::string const &conf) { int error_code = COLVARS_OK; error_code |= colvarbias_restraint::set_state_params(conf); + error_code |= colvarbias_restraint_moving::set_state_params(conf); error_code |= colvarbias_restraint_centers_moving::set_state_params(conf); error_code |= colvarbias_restraint_k_moving::set_state_params(conf); return error_code; @@ -1037,6 +1050,7 @@ cvm::real colvarbias_restraint_harmonic_walls::d_restraint_potential_dk(size_t i std::string const colvarbias_restraint_harmonic_walls::get_state_params() const { return colvarbias_restraint::get_state_params() + + colvarbias_restraint_moving::get_state_params() + colvarbias_restraint_k_moving::get_state_params(); } @@ -1045,6 +1059,7 @@ int colvarbias_restraint_harmonic_walls::set_state_params(std::string const &con { int error_code = COLVARS_OK; error_code |= colvarbias_restraint::set_state_params(conf); + error_code |= colvarbias_restraint_moving::set_state_params(conf); error_code |= colvarbias_restraint_k_moving::set_state_params(conf); return error_code; } @@ -1164,6 +1179,7 @@ cvm::real colvarbias_restraint_linear::d_restraint_potential_dk(size_t i) const std::string const colvarbias_restraint_linear::get_state_params() const { return colvarbias_restraint::get_state_params() + + colvarbias_restraint_moving::get_state_params() + colvarbias_restraint_centers_moving::get_state_params() + colvarbias_restraint_k_moving::get_state_params(); } @@ -1173,6 +1189,7 @@ int colvarbias_restraint_linear::set_state_params(std::string const &conf) { int error_code = COLVARS_OK; error_code |= colvarbias_restraint::set_state_params(conf); + error_code |= colvarbias_restraint_moving::set_state_params(conf); error_code |= colvarbias_restraint_centers_moving::set_state_params(conf); error_code |= colvarbias_restraint_k_moving::set_state_params(conf); return error_code; diff --git a/lib/colvars/colvarbias_restraint.h b/lib/colvars/colvarbias_restraint.h index 98b967abdb..8c3a1537fc 100644 --- a/lib/colvars/colvarbias_restraint.h +++ b/lib/colvars/colvarbias_restraint.h @@ -74,9 +74,6 @@ protected: /// \brief Restraint centers std::vector<colvarvalue> colvar_centers; - - /// \brief Restraint centers outside the domain of the colvars (no wrapping or constraints applied) - std::vector<colvarvalue> colvar_centers_raw; }; @@ -156,10 +153,16 @@ protected: /// \brief New restraint centers std::vector<colvarvalue> target_centers; + /// \brief Initial value of the restraint centers + std::vector<colvarvalue> initial_centers; + /// \brief Amplitude of the restraint centers' increment at each step - /// (or stage) towards the new values (calculated from target_nsteps) + /// towards the new values (calculated from target_nsteps) std::vector<colvarvalue> centers_incr; + /// \brief Update the centers by interpolating between initial and target + virtual int update_centers(cvm::real lambda); + /// Whether to write the current restraint centers to the trajectory file bool b_output_centers; diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h index 2c865a166b..3c1ec2495c 100644 --- a/lib/colvars/colvarcomp.h +++ b/lib/colvars/colvarcomp.h @@ -132,9 +132,15 @@ public: static std::vector<feature *> cvc_features; /// \brief Implementation of the feature list accessor for colvar - virtual std::vector<feature *> &features() { + virtual const std::vector<feature *> &features() + { return cvc_features; } + virtual std::vector<feature *> &modify_features() + { + return cvc_features; + } + /// \brief Obtain data needed for the calculation for the backend virtual void read_data(); diff --git a/lib/colvars/colvardeps.cpp b/lib/colvars/colvardeps.cpp index 5402836f53..8f241a6255 100644 --- a/lib/colvars/colvardeps.cpp +++ b/lib/colvars/colvardeps.cpp @@ -374,8 +374,8 @@ int colvardeps::decr_ref_count(int feature_id) { } void colvardeps::init_feature(int feature_id, const char *description, feature_type type) { - features()[feature_id]->description = description; - features()[feature_id]->type = type; + modify_features()[feature_id]->description = description; + modify_features()[feature_id]->type = type; } // Shorthand macros for describing dependencies @@ -401,7 +401,7 @@ void colvardeps::init_cvb_requires() { int i; if (features().size() == 0) { for (i = 0; i < f_cvb_ntot; i++) { - features().push_back(new feature); + modify_features().push_back(new feature); } init_feature(f_cvb_active, "active", f_type_dynamic); @@ -438,7 +438,7 @@ void colvardeps::init_cv_requires() { size_t i; if (features().size() == 0) { for (i = 0; i < f_cv_ntot; i++) { - features().push_back(new feature); + modify_features().push_back(new feature); } init_feature(f_cv_active, "active", f_type_dynamic); @@ -554,7 +554,7 @@ void colvardeps::init_cvc_requires() { // Initialize static array once and for all if (features().size() == 0) { for (i = 0; i < colvardeps::f_cvc_ntot; i++) { - features().push_back(new feature); + modify_features().push_back(new feature); } init_feature(f_cvc_active, "active", f_type_dynamic); @@ -633,7 +633,7 @@ void colvardeps::init_ag_requires() { // Initialize static array once and for all if (features().size() == 0) { for (i = 0; i < f_ag_ntot; i++) { - features().push_back(new feature); + modify_features().push_back(new feature); } init_feature(f_ag_active, "active", f_type_dynamic); diff --git a/lib/colvars/colvardeps.h b/lib/colvars/colvardeps.h index b810a5fca1..dfb10d00e4 100644 --- a/lib/colvars/colvardeps.h +++ b/lib/colvars/colvardeps.h @@ -135,7 +135,8 @@ public: // with a non-static array // Intermediate classes (colvarbias and colvarcomp, which are also base classes) // implement this as virtual to allow overriding - virtual std::vector<feature *>&features() = 0; + virtual const std::vector<feature *>&features() = 0; + virtual std::vector<feature *>&modify_features() = 0; void add_child(colvardeps *child); diff --git a/lib/colvars/colvars_version.h b/lib/colvars/colvars_version.h index e544756428..312c0fd1a0 100644 --- a/lib/colvars/colvars_version.h +++ b/lib/colvars/colvars_version.h @@ -1,4 +1,5 @@ -#define COLVARS_VERSION "2017-07-15" +#ifndef COLVARS_VERSION +#define COLVARS_VERSION "2017-08-06" // 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 @@ -6,3 +7,4 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. +#endif diff --git a/lib/colvars/colvarscript.cpp b/lib/colvars/colvarscript.cpp index 5bb2faae24..89302a16a2 100644 --- a/lib/colvars/colvarscript.cpp +++ b/lib/colvars/colvarscript.cpp @@ -472,7 +472,7 @@ int colvarscript::proc_features(colvardeps *obj, } if ((subcmd == "get") || (subcmd == "set")) { - std::vector<colvardeps::feature *> &features = obj->features(); + std::vector<colvardeps::feature *> const &features = obj->features(); std::string const req_feature(obj_to_str(objv[3])); colvardeps::feature *f = NULL; int fid = 0; diff --git a/lib/colvars/colvartypes.cpp b/lib/colvars/colvartypes.cpp index 5200d4d041..428fe1a4b1 100644 --- a/lib/colvars/colvartypes.cpp +++ b/lib/colvars/colvartypes.cpp @@ -19,6 +19,17 @@ bool colvarmodule::rotation::monitor_crossings = false; cvm::real colvarmodule::rotation::crossing_threshold = 1.0E-02; +/// Numerical recipes diagonalization +static int jacobi(cvm::real **a, cvm::real *d, cvm::real **v, int *nrot); + +/// Eigenvector sort +static int eigsrt(cvm::real *d, cvm::real **v); + +/// Transpose the matrix +static int transpose(cvm::real **v); + + + std::string cvm::rvector::to_simple_string() const { std::ostringstream os; @@ -286,7 +297,12 @@ void colvarmodule::rotation::diagonalize_matrix(cvm::matrix2d<cvm::real> &S, // diagonalize int jac_nrot = 0; - jacobi(S.c_array(), S_eigval.c_array(), S_eigvec.c_array(), &jac_nrot); + if (jacobi(S.c_array(), S_eigval.c_array(), S_eigvec.c_array(), &jac_nrot) != + COLVARS_OK) { + cvm::error("Too many iterations in routine jacobi.\n" + "This is usually the result of an ill-defined set of atoms for " + "rotational alignment (RMSD, rotateReference, etc).\n"); + } eigsrt(S_eigval.c_array(), S_eigvec.c_array()); // jacobi saves eigenvectors by columns transpose(S_eigvec.c_array()); @@ -528,7 +544,7 @@ void colvarmodule::rotation::calc_optimal_rotation(std::vector<cvm::atom_pos> co #define n 4 -void jacobi(cvm::real **a, cvm::real *d, cvm::real **v, int *nrot) +int jacobi(cvm::real **a, cvm::real *d, cvm::real **v, int *nrot) { int j,iq,ip,i; cvm::real tresh,theta,tau,t,sm,s,h,g,c; @@ -554,7 +570,7 @@ void jacobi(cvm::real **a, cvm::real *d, cvm::real **v, int *nrot) sm += std::fabs(a[ip][iq]); } if (sm == 0.0) { - return; + return COLVARS_OK; } if (i < 4) tresh=0.2*sm/(n*n); @@ -606,10 +622,11 @@ void jacobi(cvm::real **a, cvm::real *d, cvm::real **v, int *nrot) z[ip]=0.0; } } - cvm::error("Too many iterations in routine jacobi.\n"); + return COLVARS_ERROR; } -void eigsrt(cvm::real *d, cvm::real **v) + +int eigsrt(cvm::real *d, cvm::real **v) { int k,j,i; cvm::real p; @@ -628,9 +645,11 @@ void eigsrt(cvm::real *d, cvm::real **v) } } } + return COLVARS_OK; } -void transpose(cvm::real **v) + +int transpose(cvm::real **v) { cvm::real p; int i,j; @@ -641,6 +660,7 @@ void transpose(cvm::real **v) v[j][i]=p; } } + return COLVARS_OK; } #undef n diff --git a/lib/colvars/colvartypes.h b/lib/colvars/colvartypes.h index 17c09a5095..fe3160eb4b 100644 --- a/lib/colvars/colvartypes.h +++ b/lib/colvars/colvartypes.h @@ -1020,16 +1020,6 @@ inline cvm::rvector operator * (cvm::rmatrix const &m, } -/// Numerical recipes diagonalization -void jacobi(cvm::real **a, cvm::real *d, cvm::real **v, int *nrot); - -/// Eigenvector sort -void eigsrt(cvm::real *d, cvm::real **v); - -/// Transpose the matrix -void transpose(cvm::real **v); - - /// \brief 1-dimensional vector of real numbers with four components and diff --git a/lib/colvars/colvarvalue.cpp b/lib/colvars/colvarvalue.cpp index 7b498be6d6..312d101603 100644 --- a/lib/colvars/colvarvalue.cpp +++ b/lib/colvars/colvarvalue.cpp @@ -570,6 +570,50 @@ colvarvalue colvarvalue::dist2_grad(colvarvalue const &x2) const } +/// Return the midpoint between x1 and x2, optionally weighted by lambda +/// (which must be between 0.0 and 1.0) +colvarvalue const colvarvalue::interpolate(colvarvalue const &x1, + colvarvalue const &x2, + cvm::real const lambda) +{ + colvarvalue::check_types(x1, x2); + + if ((lambda < 0.0) || (lambda > 1.0)) { + cvm::error("Error: trying to interpolate between two colvarvalues with a " + "lamdba outside [0:1].\n", BUG_ERROR); + } + + colvarvalue interp = ((1.0-lambda)*x1 + lambda*x2); + cvm::real const d2 = x1.dist2(x2); + + switch (x1.type()) { + case colvarvalue::type_scalar: + case colvarvalue::type_3vector: + case colvarvalue::type_vector: + case colvarvalue::type_unit3vectorderiv: + case colvarvalue::type_quaternionderiv: + return interp; + break; + case colvarvalue::type_unit3vector: + case colvarvalue::type_quaternion: + if (interp.norm()/std::sqrt(d2) < 1.0e-6) { + cvm::error("Error: interpolation between "+cvm::to_str(x1)+" and "+ + cvm::to_str(x2)+" with lambda = "+cvm::to_str(lambda)+ + " is undefined: result = "+cvm::to_str(interp)+"\n", + INPUT_ERROR); + } + interp.apply_constraints(); + return interp; + break; + case colvarvalue::type_notset: + default: + x1.undef_op(); + break; + } + return colvarvalue(colvarvalue::type_notset); +} + + std::string colvarvalue::to_simple_string() const { switch (type()) { diff --git a/lib/colvars/colvarvalue.h b/lib/colvars/colvarvalue.h index fce0e1a970..41759e92b0 100644 --- a/lib/colvars/colvarvalue.h +++ b/lib/colvars/colvarvalue.h @@ -193,6 +193,12 @@ public: /// Derivative with respect to this \link colvarvalue \endlink of the square distance colvarvalue dist2_grad(colvarvalue const &x2) const; + /// Return the midpoint between x1 and x2, optionally weighted by lambda + /// (which must be between 0.0 and 1.0) + static colvarvalue const interpolate(colvarvalue const &x1, + colvarvalue const &x2, + cvm::real const lambda = 0.5); + /// Assignment operator (type of x is checked) colvarvalue & operator = (colvarvalue const &x); @@ -285,10 +291,10 @@ public: cvm::real & operator [] (int const i); /// Ensure that the two types are the same within a binary operator - int static check_types(colvarvalue const &x1, colvarvalue const &x2); + static int check_types(colvarvalue const &x1, colvarvalue const &x2); /// Ensure that the two types are the same within an assignment, or that the left side is type_notset - int static check_types_assign(Type const &vt1, Type const &vt2); + static int check_types_assign(Type const &vt1, Type const &vt2); /// Undefined operation void undef_op() const; @@ -317,14 +323,14 @@ public: /// \brief Optimized routine for the inner product of one collective /// variable with an array - void static inner_opt(colvarvalue const &x, + static void inner_opt(colvarvalue const &x, std::vector<colvarvalue>::iterator &xv, std::vector<colvarvalue>::iterator const &xv_end, std::vector<cvm::real>::iterator &result); /// \brief Optimized routine for the inner product of one collective /// variable with an array - void static inner_opt(colvarvalue const &x, + static void inner_opt(colvarvalue const &x, std::list<colvarvalue>::iterator &xv, std::list<colvarvalue>::iterator const &xv_end, std::vector<cvm::real>::iterator &result); @@ -332,14 +338,14 @@ public: /// \brief Optimized routine for the second order Legendre /// polynomial, (3cos^2(w)-1)/2, of one collective variable with an /// array - void static p2leg_opt(colvarvalue const &x, + static void p2leg_opt(colvarvalue const &x, std::vector<colvarvalue>::iterator &xv, std::vector<colvarvalue>::iterator const &xv_end, std::vector<cvm::real>::iterator &result); /// \brief Optimized routine for the second order Legendre /// polynomial of one collective variable with an array - void static p2leg_opt(colvarvalue const &x, + static void p2leg_opt(colvarvalue const &x, std::list<colvarvalue>::iterator &xv, std::list<colvarvalue>::iterator const &xv_end, std::vector<cvm::real>::iterator &result); diff --git a/src/USER-COLVARS/colvarproxy_lammps_version.h b/src/USER-COLVARS/colvarproxy_lammps_version.h index 834bd1748a..0eb6f2d95a 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 "2017-07-15" +#define COLVARPROXY_VERSION "2017-07-19" // 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 -- GitLab