From 6d200061ca647ce275c7342d89a582564937c614 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 30 Sep 2016 08:15:44 -0400 Subject: [PATCH] update colvars library to version 2016-09-30 --- doc/src/PDF/colvars-refman-lammps.pdf | Bin 533636 -> 556887 bytes doc/src/fix_colvars.txt | 6 +- lib/colvars/colvar.cpp | 54 +++--- lib/colvars/colvar.h | 13 +- lib/colvars/colvarbias_histogram.cpp | 4 +- lib/colvars/colvarbias_meta.cpp | 6 +- lib/colvars/colvarbias_restraint.cpp | 247 ++++++++++++++++++++++++++ lib/colvars/colvarbias_restraint.h | 48 +++++ lib/colvars/colvarcomp.cpp | 17 +- lib/colvars/colvarcomp.h | 65 ++++++- lib/colvars/colvarcomp_angles.cpp | 22 +-- lib/colvars/colvarcomp_coordnums.cpp | 148 +++++++++++++++ lib/colvars/colvarcomp_distances.cpp | 28 +-- lib/colvars/colvardeps.cpp | 8 + lib/colvars/colvardeps.h | 3 + lib/colvars/colvargrid.h | 157 ++++++++-------- lib/colvars/colvarmodule.cpp | 3 + lib/colvars/colvarmodule.h | 2 +- lib/colvars/colvarscript.cpp | 8 +- lib/colvars/colvartypes.h | 44 ++++- 20 files changed, 728 insertions(+), 155 deletions(-) diff --git a/doc/src/PDF/colvars-refman-lammps.pdf b/doc/src/PDF/colvars-refman-lammps.pdf index 071bdb25b89d87e6b9a7ea20053680408dcf72ee..f1b4cae8bbd3dfc7fe49bbc6c62d13c44dda0de2 100644 GIT binary patch delta 193808 zcmZttV{o8N)HMpn6DO02ZQHhO+sVZCm5FWJnb@{%+jb`Axu1IKeBY__p056}YX9o0 z?%jLs)vJTX2v@#{;v9etyA5$<-xZC?!cXMTj)@9n2!|_TXyj6HJXG7=)a2F#_TpCR z)cQg{-1}VFUe%L@HGy`dP`)l#75`?tDsl$zs$2X-Z1O zLM2M77!vkeLjz0|;<|7>DJob>1meqL)jbsD3^3w+_>wzrIJ7uQnRz960&ovZXAlI^ zYE4`cls`)_63HNFMq?lvgJgA7LW;~Xlu|#LY>L2ENU@81;ga)EJ&XcqZi&;CVLK^9 ztagXO2*LHE)A%V*( zWLf4Bh_B+&7c|s3A_-6gR5xgKA+f$N4#}b4c|q`=2$Q3XiMZHsPy}cfgTHS@hC87$ zM$-m@s1vv_X2r;{aN)EJlA|EPlBiT5Tuq@Sz}`k_hl~NrBCznkByoI3 z5pZ0`FbgYFO@N)L4x{xC)j-W7GlKwvnH3A&Z%(fex;}TiIla84D7IyPUyQRjO5g0n%JZkV9^JeCyL?L!(>{}Ckh7&$XrCNQsc`*VuKKNOX%2UgE2OQ^Y}j?BaH65H!tv0uw%I`~&{+0w zuRocE$3P>4AaN(D=}VqPL#d0=WiNsUp(X{ojPVBmqBaB4arIj-bJ(+;&yhyIAaY{? 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a/doc/src/fix_colvars.txt b/doc/src/fix_colvars.txt index 7e8f35922d..1991496d19 100644 --- a/doc/src/fix_colvars.txt +++ b/doc/src/fix_colvars.txt @@ -39,8 +39,8 @@ metadynamics, Steered Molecular Dynamics (SMD) and Umbrella Sampling (US) via a flexible harmonic restraint bias. The colvars library is hosted at "http://colvars.github.io/"_http://colvars.github.io/ -This documentation describes only the fix colvars command itself and -LAMMPS specific parts of the code. The full documentation of the +This documentation describes only the fix colvars command itself and +LAMMPS specific parts of the code. The full documentation of the colvars library is available as "this supplementary PDF document"_PDF/colvars-refman-lammps.pdf A detailed discussion of the implementation of the portable collective @@ -122,7 +122,7 @@ not a limitation of functionality. [Default:] -The default options are input = NULL, output = out, seed = 1966, unwrap yes, +The default options are input = NULL, output = out, seed = 1966, unwrap yes, and tstat = NULL. :line diff --git a/lib/colvars/colvar.cpp b/lib/colvars/colvar.cpp index 84880808af..dbf5fa5219 100644 --- a/lib/colvars/colvar.cpp +++ b/lib/colvars/colvar.cpp @@ -150,7 +150,7 @@ colvar::colvar(std::string const &conf) feature_states[f_cv_linear]->enabled = lin; } - // Colvar is homogeneous iff: + // Colvar is homogeneous if: // - it is linear (hence not scripted) // - all cvcs have coefficient 1 or -1 // i.e. sum or difference of cvcs @@ -375,28 +375,16 @@ colvar::colvar(std::string const &conf) { bool temp; - if (get_keyval(conf, "outputSystemForce", temp, false)) { - cvm::error("Colvar option outputSystemForce is deprecated.\n" - "Please use outputTotalForce, or outputSystemForce within an ABF bias."); + if (get_keyval(conf, "outputSystemForce", temp, false, colvarparse::parse_silent)) { + cvm::error("Option outputSystemForce is deprecated: only outputTotalForce is supported instead.\n" + "The two are NOT identical: see http://colvars.github.io/totalforce.html.\n", INPUT_ERROR); return; } } - { - bool b_output_total_force; - get_keyval(conf, "outputTotalForce", b_output_total_force, false); - if (b_output_total_force) { - enable(f_cv_output_total_force); - } - } - - { - bool b_output_applied_force; - get_keyval(conf, "outputAppliedForce", b_output_applied_force, false); - if (b_output_applied_force) { - enable(f_cv_output_applied_force); - } - } + get_keyval_feature(this, conf, "outputTotalForce", f_cv_output_total_force, false); + get_keyval_feature(this, conf, "outputAppliedForce", f_cv_output_applied_force, false); + get_keyval_feature(this, conf, "subtractAppliedForce", f_cv_subtract_applied_force, false); // Start in active state by default enable(f_cv_active); @@ -409,6 +397,8 @@ colvar::colvar(std::string const &conf) fj.type(value()); ft.type(value()); ft_reported.type(value()); + f_old.type(value()); + f_old.reset(); if (cvm::b_analysis) parse_analysis(conf); @@ -519,6 +509,8 @@ int colvar::init_components(std::string const &conf) "number", "coordNum"); error_code |= init_components_type(conf, "self-coordination " "number", "selfCoordNum"); + error_code |= init_components_type(conf, "group-coordination " + "number", "groupCoord"); error_code |= init_components_type(conf, "angle", "angle"); error_code |= init_components_type(conf, "dipole angle", "dipoleAngle"); error_code |= init_components_type(conf, "dihedral", "dihedral"); @@ -1104,6 +1096,14 @@ int colvar::calc_colvar_properties() } else { + if (is_enabled(f_cv_subtract_applied_force)) { + // correct the total force only if it has been measured + // TODO add a specific test instead of relying on sq norm + if (ft.norm2() > 0.0) { + ft -= f_old; + } + } + x_reported = x; ft_reported = ft; } @@ -1210,6 +1210,10 @@ cvm::real colvar::update_forces_energy() x_old = x; } + if (is_enabled(f_cv_subtract_applied_force)) { + f_old = f; + } + if (cvm::debug()) cvm::log("Done updating colvar \""+this->name+"\".\n"); return (potential_energy + kinetic_energy); @@ -1640,15 +1644,9 @@ std::ostream & colvar::write_traj(std::ostream &os) } if (is_enabled(f_cv_output_applied_force)) { - if (is_enabled(f_cv_extended_Lagrangian)) { - os << " " - << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width) - << fr; - } else { - os << " " - << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width) - << f; - } + os << " " + << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width) + << applied_force(); } return os; diff --git a/lib/colvars/colvar.h b/lib/colvars/colvar.h index 0058b56a26..d7b1e6076f 100644 --- a/lib/colvars/colvar.h +++ b/lib/colvars/colvar.h @@ -175,6 +175,9 @@ public: /// (if defined) contribute to it colvarvalue f; + /// Applied force at the previous step (to be subtracted from total force if needed) + colvarvalue f_old; + /// \brief Total force, as derived from the atomic trajectory; /// should equal the system force plus \link f \endlink colvarvalue ft; @@ -272,10 +275,13 @@ public: /// \brief Calculate the quantities associated to the colvar (but not to the CVCs) int calc_colvar_properties(); - /// Get the current biasing force - inline colvarvalue bias_force() const + /// Get the current applied force + inline colvarvalue const applied_force() const { - return fb; + if (is_enabled(f_cv_extended_Lagrangian)) { + return fr; + } + return f; } /// Set the total biasing force to zero @@ -482,6 +488,7 @@ public: class dihedral; class coordnum; class selfcoordnum; + class groupcoordnum; class h_bond; class rmsd; class orientation_angle; diff --git a/lib/colvars/colvarbias_histogram.cpp b/lib/colvars/colvarbias_histogram.cpp index 15ad5936aa..eef4b506e3 100644 --- a/lib/colvars/colvarbias_histogram.cpp +++ b/lib/colvars/colvarbias_histogram.cpp @@ -67,7 +67,7 @@ int colvarbias_histogram::init(std::string const &conf) if (colvar_array_size > 0) { weights.assign(colvar_array_size, 1.0); - get_keyval(conf, "weights", weights, weights, colvarparse::parse_silent); + get_keyval(conf, "weights", weights, weights); } for (i = 0; i < colvars.size(); i++) { @@ -79,7 +79,7 @@ int colvarbias_histogram::init(std::string const &conf) { std::string grid_conf; - if (key_lookup(conf, "grid", grid_conf)) { + if (key_lookup(conf, "histogramGrid", grid_conf)) { grid->parse_params(grid_conf); } } diff --git a/lib/colvars/colvarbias_meta.cpp b/lib/colvars/colvarbias_meta.cpp index eb98a99259..596972253b 100644 --- a/lib/colvars/colvarbias_meta.cpp +++ b/lib/colvars/colvarbias_meta.cpp @@ -92,7 +92,11 @@ int colvarbias_meta::init(std::string const &conf) get_keyval(conf, "keepHills", keep_hills, false); if (! get_keyval(conf, "writeFreeEnergyFile", dump_fes, true)) get_keyval(conf, "dumpFreeEnergyFile", dump_fes, true, colvarparse::parse_silent); - get_keyval(conf, "saveFreeEnergyFile", dump_fes_save, false); + if (get_keyval(conf, "saveFreeEnergyFile", dump_fes_save, false, colvarparse::parse_silent)) { + cvm::log("Option \"saveFreeEnergyFile\" is deprecated, " + "please use \"keepFreeEnergyFiles\" instead."); + } + 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); diff --git a/lib/colvars/colvarbias_restraint.cpp b/lib/colvars/colvarbias_restraint.cpp index c6ef954e34..bd37a430a1 100644 --- a/lib/colvars/colvarbias_restraint.cpp +++ b/lib/colvars/colvarbias_restraint.cpp @@ -612,3 +612,250 @@ cvm::real colvarbias_restraint_linear::restraint_convert_k(cvm::real k, +colvarbias_restraint_histogram::colvarbias_restraint_histogram(char const *key) + : colvarbias(key) +{ + lower_boundary = 0.0; + upper_boundary = 0.0; + width = 0.0; + gaussian_width = 0.0; +} + + +int colvarbias_restraint_histogram::init(std::string const &conf) +{ + colvarbias::init(conf); + + get_keyval(conf, "lowerBoundary", lower_boundary, lower_boundary); + get_keyval(conf, "upperBoundary", upper_boundary, upper_boundary); + get_keyval(conf, "width", width, width); + + if (width <= 0.0) { + cvm::error("Error: \"width\" must be positive.\n", INPUT_ERROR); + } + + get_keyval(conf, "gaussianWidth", gaussian_width, 2.0 * width, colvarparse::parse_silent); + get_keyval(conf, "gaussianSigma", gaussian_width, 2.0 * width); + + 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); + } + + cvm::real const nbins = (upper_boundary - lower_boundary) / width; + int const nbins_round = (int)(nbins); + + if (std::fabs(nbins - cvm::real(nbins_round)) > 1.0E-10) { + cvm::log("Warning: grid interval ("+ + cvm::to_str(lower_boundary, cvm::cv_width, cvm::cv_prec)+" - "+ + cvm::to_str(upper_boundary, cvm::cv_width, cvm::cv_prec)+ + ") is not commensurate to its bin width ("+ + cvm::to_str(width, cvm::cv_width, cvm::cv_prec)+").\n"); + } + + p.resize(nbins_round); + ref_p.resize(nbins_round); + p_diff.resize(nbins_round); + + bool const inline_ref_p = + get_keyval(conf, "refHistogram", ref_p.data_array(), ref_p.data_array()); + std::string ref_p_file; + get_keyval(conf, "refHistogramFile", ref_p_file, std::string("")); + if (ref_p_file.size()) { + if (inline_ref_p) { + cvm::error("Error: cannot specify both refHistogram and refHistogramFile at the same time.\n", + INPUT_ERROR); + } else { + std::ifstream is(ref_p_file.c_str()); + std::string data_s = ""; + std::string line; + while (getline_nocomments(is, line)) { + data_s.append(line+"\n"); + } + if (data_s.size() == 0) { + cvm::error("Error: file \""+ref_p_file+"\" empty or unreadable.\n", FILE_ERROR); + } + is.close(); + cvm::vector1d data; + if (data.from_simple_string(data_s) != 0) { + cvm::error("Error: could not read histogram from file \""+ref_p_file+"\".\n"); + } + if (data.size() == 2*ref_p.size()) { + // file contains both x and p(x) + size_t i; + for (i = 0; i < ref_p.size(); i++) { + ref_p[i] = data[2*i+1]; + } + } else if (data.size() == ref_p.size()) { + ref_p = data; + } else { + cvm::error("Error: file \""+ref_p_file+"\" contains a histogram of different length.\n", + INPUT_ERROR); + } + } + } + cvm::real const ref_integral = ref_p.sum() * width; + if (std::fabs(ref_integral - 1.0) > 1.0e-03) { + cvm::log("Reference distribution not normalized, normalizing to unity.\n"); + ref_p /= ref_integral; + } + + get_keyval(conf, "writeHistogram", b_write_histogram, false); + get_keyval(conf, "forceConstant", force_k, 1.0); + + return COLVARS_OK; +} + + +colvarbias_restraint_histogram::~colvarbias_restraint_histogram() +{ + p.resize(0); + ref_p.resize(0); + p_diff.resize(0); +} + + +int colvarbias_restraint_histogram::update() +{ + if (cvm::debug()) + cvm::log("Updating the histogram restraint bias \""+this->name+"\".\n"); + + size_t vector_size = 0; + size_t icv; + for (icv = 0; icv < colvars.size(); icv++) { + vector_size += colvars[icv]->value().size(); + } + + cvm::real const norm = 1.0/(std::sqrt(2.0*PI)*gaussian_width*vector_size); + + // calculate the histogram + p.reset(); + for (icv = 0; icv < colvars.size(); icv++) { + colvarvalue const &cv = colvars[icv]->value(); + if (cv.type() == colvarvalue::type_scalar) { + cvm::real const cv_value = cv.real_value; + size_t igrid; + for (igrid = 0; igrid < p.size(); igrid++) { + cvm::real const x_grid = (lower_boundary + (igrid+0.5)*width); + p[igrid] += norm * std::exp(-1.0 * (x_grid - cv_value) * (x_grid - cv_value) / + (2.0 * gaussian_width * gaussian_width)); + } + } else if (cv.type() == colvarvalue::type_vector) { + size_t idim; + for (idim = 0; idim < cv.vector1d_value.size(); idim++) { + cvm::real const cv_value = cv.vector1d_value[idim]; + size_t igrid; + for (igrid = 0; igrid < p.size(); igrid++) { + cvm::real const x_grid = (lower_boundary + (igrid+0.5)*width); + p[igrid] += norm * std::exp(-1.0 * (x_grid - cv_value) * (x_grid - cv_value) / + (2.0 * gaussian_width * gaussian_width)); + } + } + } else { + // TODO + } + } + + cvm::real const force_k_cv = force_k * vector_size; + + // calculate the difference between current and reference + p_diff = p - ref_p; + bias_energy = 0.5 * force_k_cv * p_diff * p_diff; + + // calculate the forces + for (icv = 0; icv < colvars.size(); icv++) { + colvarvalue const &cv = colvars[icv]->value(); + colvarvalue &cv_force = colvar_forces[icv]; + cv_force.type(cv); + cv_force.reset(); + + if (cv.type() == colvarvalue::type_scalar) { + cvm::real const cv_value = cv.real_value; + cvm::real &force = cv_force.real_value; + size_t igrid; + for (igrid = 0; igrid < p.size(); igrid++) { + cvm::real const x_grid = (lower_boundary + (igrid+0.5)*width); + force += force_k_cv * p_diff[igrid] * + norm * std::exp(-1.0 * (x_grid - cv_value) * (x_grid - cv_value) / + (2.0 * gaussian_width * gaussian_width)) * + (-1.0 * (x_grid - cv_value) / (gaussian_width * gaussian_width)); + } + } else if (cv.type() == colvarvalue::type_vector) { + size_t idim; + for (idim = 0; idim < cv.vector1d_value.size(); idim++) { + cvm::real const cv_value = cv.vector1d_value[idim]; + cvm::real &force = cv_force.vector1d_value[idim]; + size_t igrid; + for (igrid = 0; igrid < p.size(); igrid++) { + cvm::real const x_grid = (lower_boundary + (igrid+0.5)*width); + force += force_k_cv * p_diff[igrid] * + norm * std::exp(-1.0 * (x_grid - cv_value) * (x_grid - cv_value) / + (2.0 * gaussian_width * gaussian_width)) * + (-1.0 * (x_grid - cv_value) / (gaussian_width * gaussian_width)); + } + } + } else { + // TODO + } + } + + return COLVARS_OK; +} + + +std::ostream & colvarbias_restraint_histogram::write_restart(std::ostream &os) +{ + if (b_write_histogram) { + std::string file_name(cvm::output_prefix+"."+this->name+".hist.dat"); + std::ofstream os(file_name.c_str()); + os << "# " << cvm::wrap_string(colvars[0]->name, cvm::cv_width) + << " " << "p(" << cvm::wrap_string(colvars[0]->name, cvm::cv_width-3) + << ")\n"; + size_t igrid; + for (igrid = 0; igrid < p.size(); igrid++) { + cvm::real const x_grid = (lower_boundary + (igrid+1)*width); + os << " " + << std::setprecision(cvm::cv_prec) + << std::setw(cvm::cv_width) + << x_grid + << " " + << std::setprecision(cvm::cv_prec) + << std::setw(cvm::cv_width) + << p[igrid] << "\n"; + } + os.close(); + } + return os; +} + + +std::istream & colvarbias_restraint_histogram::read_restart(std::istream &is) +{ + return is; +} + + +std::ostream & colvarbias_restraint_histogram::write_traj_label(std::ostream &os) +{ + os << " "; + if (b_output_energy) { + os << " E_" + << cvm::wrap_string(this->name, cvm::en_width-2); + } + return os; +} + + +std::ostream & colvarbias_restraint_histogram::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_restraint.h b/lib/colvars/colvarbias_restraint.h index a0f6da79ee..54097bd524 100644 --- a/lib/colvars/colvarbias_restraint.h +++ b/lib/colvars/colvarbias_restraint.h @@ -168,4 +168,52 @@ protected: }; +/// Restrain the 1D histogram of a set of variables (or of a multidimensional one) +// TODO this could be reimplemented more cleanly as a derived class of both restraint and histogram +class colvarbias_restraint_histogram : public colvarbias { + +public: + + colvarbias_restraint_histogram(char const *key); + int init(std::string const &conf); + ~colvarbias_restraint_histogram(); + + virtual int update(); + + virtual std::istream & read_restart(std::istream &is); + virtual std::ostream & write_restart(std::ostream &os); + virtual std::ostream & write_traj_label(std::ostream &os); + virtual std::ostream & write_traj(std::ostream &os); + +protected: + + /// Probability density + cvm::vector1d p; + + /// Reference probability density + cvm::vector1d ref_p; + + /// Difference between probability density and reference + cvm::vector1d p_diff; + + /// Lower boundary of the grid + cvm::real lower_boundary; + + /// Upper boundary of the grid + cvm::real upper_boundary; + + /// Resolution of the grid + cvm::real width; + + /// Width of the Gaussians + cvm::real gaussian_width; + + /// Restraint force constant + cvm::real force_k; + + /// Write the histogram to a file + bool b_write_histogram; +}; + + #endif diff --git a/lib/colvars/colvarcomp.cpp b/lib/colvars/colvarcomp.cpp index 534a927fda..73b1dbd81c 100644 --- a/lib/colvars/colvarcomp.cpp +++ b/lib/colvars/colvarcomp.cpp @@ -54,6 +54,21 @@ colvar::cvc::cvc(std::string const &conf) } +int colvar::cvc::init_total_force_params(std::string const &conf) +{ + if (get_keyval_feature(this, conf, "oneSiteSystemForce", + f_cvc_one_site_total_force, is_enabled(f_cvc_one_site_total_force))) { + cvm::log("Warning: keyword \"oneSiteSystemForce\" is deprecated: " + "please use \"oneSiteTotalForce\" instead.\n"); + } + if (get_keyval_feature(this, conf, "oneSiteTotalForce", + f_cvc_one_site_total_force, is_enabled(f_cvc_one_site_total_force))) { + cvm::log("Computing total force on group 1 only"); + } + return COLVARS_OK; +} + + cvm::atom_group *colvar::cvc::parse_group(std::string const &conf, char const *group_key, bool optional) @@ -77,8 +92,6 @@ cvm::atom_group *colvar::cvc::parse_group(std::string const &conf, if (is_enabled(f_cvc_scalable)) { cvm::log("Will enable scalable calculation for group \""+group->key+"\".\n"); - } else { - cvm::log("Scalable calculation is not available for group \""+group->key+"\" with the current configuration.\n"); } } diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h index f632754ab6..0649895e45 100644 --- a/lib/colvars/colvarcomp.h +++ b/lib/colvars/colvarcomp.h @@ -108,6 +108,9 @@ public: char const *group_key, bool optional = false); + /// \brief Parse options pertaining to total force calculation + virtual int init_total_force_params(std::string const &conf); + /// \brief After construction, set data related to dependency handling int setup(); @@ -306,9 +309,6 @@ protected: cvm::rvector dist_v; /// Use absolute positions, ignoring PBCs when present bool b_no_PBC; - /// Compute total force on first site only to avoid unwanted - /// coupling to other colvars (see e.g. Ciccotti et al., 2005) - bool b_1site_force; public: distance(std::string const &conf); distance(); @@ -388,9 +388,6 @@ protected: cvm::atom_group *ref2; /// Use absolute positions, ignoring PBCs when present bool b_no_PBC; - /// Compute total force on one site only to avoid unwanted - /// coupling to other colvars (see e.g. Ciccotti et al., 2005) - bool b_1site_force; /// Vector on which the distance vector is projected cvm::rvector axis; /// Norm of the axis @@ -854,6 +851,62 @@ public: colvarvalue const &x2) const; }; + +/// \brief Colvar component: coordination number between two groups +/// (colvarvalue::type_scalar type, range [0:N1*N2]) +class colvar::groupcoordnum + : public colvar::distance +{ +protected: + /// \brief "Cutoff" for isotropic calculation (default) + cvm::real r0; + /// \brief "Cutoff vector" for anisotropic calculation + cvm::rvector r0_vec; + /// \brief Wheter dist/r0 or \vec{dist}*\vec{1/r0_vec} should ne be + /// used + bool b_anisotropic; + /// Integer exponent of the function numerator + int en; + /// Integer exponent of the function denominator + int ed; +public: + /// Constructor + groupcoordnum(std::string const &conf); + groupcoordnum(); + virtual inline ~groupcoordnum() {} + virtual void calc_value(); + virtual void calc_gradients(); + virtual void apply_force(colvarvalue const &force); + template + /// \brief Calculate a coordination number through the function + /// (1-x**n)/(1-x**m), x = |A1-A2|/r0 \param r0 "cutoff" for the + /// coordination number \param exp_num \i n exponent \param exp_den + /// \i m exponent \param A1 atom \param A2 atom + static cvm::real switching_function(cvm::real const &r0, + int const &exp_num, int const &exp_den, + cvm::atom &A1, cvm::atom &A2); + + /* + template + /// \brief Calculate a coordination number through the function + /// (1-x**n)/(1-x**m), x = |(A1-A2)*(r0_vec)^-|1 \param r0_vec + /// vector of different cutoffs in the three directions \param + /// exp_num \i n exponent \param exp_den \i m exponent \param A1 + /// atom \param A2 atom + static cvm::real switching_function(cvm::rvector const &r0_vec, + int const &exp_num, int const &exp_den, + cvm::atom &A1, cvm::atom &A2); + + virtual cvm::real dist2(colvarvalue const &x1, + colvarvalue const &x2) const; + virtual colvarvalue dist2_lgrad(colvarvalue const &x1, + colvarvalue const &x2) const; + virtual colvarvalue dist2_rgrad(colvarvalue const &x1, + colvarvalue const &x2) const; + */ +}; + + /// \brief Colvar component: hydrogen bond, defined as the product of /// a colvar::coordnum and 1/2*(1-cos((180-ang)/ang_tol)) /// (colvarvalue::type_scalar type, range [0:1]) diff --git a/lib/colvars/colvarcomp_angles.cpp b/lib/colvars/colvarcomp_angles.cpp index b1acb201ae..6b05fb16eb 100644 --- a/lib/colvars/colvarcomp_angles.cpp +++ b/lib/colvars/colvarcomp_angles.cpp @@ -18,9 +18,9 @@ colvar::angle::angle(std::string const &conf) group1 = parse_group(conf, "group1"); group2 = parse_group(conf, "group2"); group3 = parse_group(conf, "group3"); - if (get_keyval(conf, "oneSiteSystemForce", b_1site_force, false)) { - cvm::log("Computing total force on group 1 only"); - } + + init_total_force_params(conf); + x.type(colvarvalue::type_scalar); } @@ -33,7 +33,6 @@ colvar::angle::angle(cvm::atom const &a1, provide(f_cvc_inv_gradient); provide(f_cvc_Jacobian); provide(f_cvc_com_based); - b_1site_force = false; group1 = new cvm::atom_group(std::vector(1, a1)); group2 = new cvm::atom_group(std::vector(1, a2)); @@ -94,7 +93,7 @@ void colvar::angle::calc_force_invgrads() // centered on group2, which means group2 is kept fixed // when propagating changes in the angle) - if (b_1site_force) { + if (is_enabled(f_cvc_one_site_total_force)) { group1->read_total_forces(); cvm::real norm_fact = 1.0 / dxdr1.norm2(); ft.real_value = norm_fact * dxdr1 * group1->total_force(); @@ -140,9 +139,8 @@ colvar::dipole_angle::dipole_angle(std::string const &conf) group2 = parse_group(conf, "group2"); group3 = parse_group(conf, "group3"); - if (get_keyval(conf, "oneSiteSystemForce", b_1site_force, false)) { - cvm::log("Computing total force on group 1 only"); - } + init_total_force_params(conf); + x.type(colvarvalue::type_scalar); } @@ -152,7 +150,6 @@ colvar::dipole_angle::dipole_angle(cvm::atom const &a1, cvm::atom const &a3) { function_type = "dipole_angle"; - b_1site_force = false; group1 = new cvm::atom_group(std::vector(1, a1)); group2 = new cvm::atom_group(std::vector(1, a2)); @@ -250,14 +247,13 @@ colvar::dihedral::dihedral(std::string const &conf) provide(f_cvc_Jacobian); provide(f_cvc_com_based); - if (get_keyval(conf, "oneSiteSystemForce", b_1site_force, false)) { - cvm::log("Computing total force on group 1 only"); - } group1 = parse_group(conf, "group1"); group2 = parse_group(conf, "group2"); group3 = parse_group(conf, "group3"); group4 = parse_group(conf, "group4"); + init_total_force_params(conf); + x.type(colvarvalue::type_scalar); } @@ -422,7 +418,7 @@ void colvar::dihedral::calc_force_invgrads() cvm::real const fact4 = d34 * std::sqrt(1.0 - dot4 * dot4); group1->read_total_forces(); - if ( b_1site_force ) { + if (is_enabled(f_cvc_one_site_total_force)) { // This is only measuring the force on group 1 ft.real_value = PI/180.0 * fact1 * (cross1 * group1->total_force()); } else { diff --git a/lib/colvars/colvarcomp_coordnums.cpp b/lib/colvars/colvarcomp_coordnums.cpp index 390cdc1e59..d5e87e6b1e 100644 --- a/lib/colvars/colvarcomp_coordnums.cpp +++ b/lib/colvars/colvarcomp_coordnums.cpp @@ -338,3 +338,151 @@ void colvar::selfcoordnum::apply_force(colvarvalue const &force) } } + +// groupcoordnum member functions +colvar::groupcoordnum::groupcoordnum(std::string const &conf) + : distance(conf), b_anisotropic(false) +{ + function_type = "groupcoordnum"; + x.type(colvarvalue::type_scalar); + + // group1 and group2 are already initialized by distance() + if (group1->b_dummy || group2->b_dummy) + cvm::fatal_error("Error: neither group can be a dummy atom\n"); + + bool const b_scale = get_keyval(conf, "cutoff", r0, + cvm::real(4.0 * cvm::unit_angstrom())); + + if (get_keyval(conf, "cutoff3", r0_vec, + cvm::rvector(4.0, 4.0, 4.0), parse_silent)) { + + if (b_scale) + cvm::fatal_error("Error: cannot specify \"scale\" and " + "\"scale3\" at the same time.\n"); + b_anisotropic = true; + // remove meaningless negative signs + if (r0_vec.x < 0.0) r0_vec.x *= -1.0; + if (r0_vec.y < 0.0) r0_vec.y *= -1.0; + if (r0_vec.z < 0.0) r0_vec.z *= -1.0; + } + + get_keyval(conf, "expNumer", en, int(6) ); + get_keyval(conf, "expDenom", ed, int(12)); + + if ( (en%2) || (ed%2) ) { + cvm::fatal_error("Error: odd exponents provided, can only use even ones.\n"); + } + +} + + +colvar::groupcoordnum::groupcoordnum() + : b_anisotropic(false) +{ + function_type = "groupcoordnum"; + x.type(colvarvalue::type_scalar); +} + + +template +cvm::real colvar::groupcoordnum::switching_function(cvm::real const &r0, + int const &en, + int const &ed, + cvm::atom &A1, + cvm::atom &A2) +{ + cvm::rvector const diff = cvm::position_distance(A1.pos, A2.pos); + cvm::real const l2 = diff.norm2()/(r0*r0); + + // Assume en and ed are even integers, and avoid sqrt in the following + int const en2 = en/2; + int const ed2 = ed/2; + + cvm::real const xn = std::pow(l2, en2); + cvm::real const xd = std::pow(l2, ed2); + cvm::real const func = (1.0-xn)/(1.0-xd); + + if (calculate_gradients) { + cvm::real const dFdl2 = (1.0/(1.0-xd))*(en2*(xn/l2) - func*ed2*(xd/l2))*(-1.0); + cvm::rvector const dl2dx = (2.0/(r0*r0))*diff; + A1.grad += (-1.0)*dFdl2*dl2dx; + A2.grad += dFdl2*dl2dx; + } + + return func; +} + + +#if 0 // AMG: I don't think there's any reason to support anisotropic, + // and I don't have those flags below in calc_value, but + // if I need them, I'll also need to uncomment this method +template +cvm::real colvar::groupcoordnum::switching_function(cvm::rvector const &r0_vec, + int const &en, + int const &ed, + cvm::atom &A1, + cvm::atom &A2) +{ + cvm::rvector const diff = cvm::position_distance(A1.pos, A2.pos); + cvm::rvector const scal_diff(diff.x/r0_vec.x, diff.y/r0_vec.y, diff.z/r0_vec.z); + cvm::real const l2 = scal_diff.norm2(); + + // Assume en and ed are even integers, and avoid sqrt in the following + int const en2 = en/2; + int const ed2 = ed/2; + + cvm::real const xn = std::pow(l2, en2); + cvm::real const xd = std::pow(l2, ed2); + cvm::real const func = (1.0-xn)/(1.0-xd); + + if (calculate_gradients) { + cvm::real const dFdl2 = (1.0/(1.0-xd))*(en2*(xn/l2) - func*ed2*(xd/l2))*(-1.0); + cvm::rvector const dl2dx((2.0/(r0_vec.x*r0_vec.x))*diff.x, + (2.0/(r0_vec.y*r0_vec.y))*diff.y, + (2.0/(r0_vec.z*r0_vec.z))*diff.z); + A1.grad += (-1.0)*dFdl2*dl2dx; + A2.grad += dFdl2*dl2dx; + } + return func; +} +#endif + + + +void colvar::groupcoordnum::calc_value() +{ + + // create fake atoms to hold the com coordinates + cvm::atom group1_com_atom; + cvm::atom group2_com_atom; + group1_com_atom.pos = group1->center_of_mass(); + group2_com_atom.pos = group2->center_of_mass(); + + x.real_value = coordnum::switching_function(r0, en, ed, + group1_com_atom, group2_com_atom); + +} + + +void colvar::groupcoordnum::calc_gradients() +{ + cvm::atom group1_com_atom; + cvm::atom group2_com_atom; + group1_com_atom.pos = group1->center_of_mass(); + group2_com_atom.pos = group2->center_of_mass(); + + coordnum::switching_function(r0, en, ed, group1_com_atom, group2_com_atom); + group1->set_weighted_gradient(group1_com_atom.grad); + group2->set_weighted_gradient(group2_com_atom.grad); + +} + + +void colvar::groupcoordnum::apply_force(colvarvalue const &force) +{ + if (!group1->noforce) + group1->apply_colvar_force(force.real_value); + + if (!group2->noforce) + group2->apply_colvar_force(force.real_value); +} diff --git a/lib/colvars/colvarcomp_distances.cpp b/lib/colvars/colvarcomp_distances.cpp index f7bf2b87f0..15693778b2 100644 --- a/lib/colvars/colvarcomp_distances.cpp +++ b/lib/colvars/colvarcomp_distances.cpp @@ -18,14 +18,14 @@ colvar::distance::distance(std::string const &conf) provide(f_cvc_Jacobian); provide(f_cvc_com_based); + group1 = parse_group(conf, "group1"); + group2 = parse_group(conf, "group2"); + if (get_keyval(conf, "forceNoPBC", b_no_PBC, false)) { cvm::log("Computing distance using absolute positions (not minimal-image)"); } - if (get_keyval(conf, "oneSiteSystemForce", b_1site_force, false)) { - cvm::log("Computing total force on group 1 only"); - } - group1 = parse_group(conf, "group1"); - group2 = parse_group(conf, "group2"); + + init_total_force_params(conf); x.type(colvarvalue::type_scalar); } @@ -38,7 +38,6 @@ colvar::distance::distance() provide(f_cvc_inv_gradient); provide(f_cvc_Jacobian); provide(f_cvc_com_based); - b_1site_force = false; b_no_PBC = false; x.type(colvarvalue::type_scalar); } @@ -67,7 +66,7 @@ void colvar::distance::calc_gradients() void colvar::distance::calc_force_invgrads() { group1->read_total_forces(); - if ( b_1site_force ) { + if (is_enabled(f_cvc_one_site_total_force)) { ft.real_value = -1.0 * (group1->total_force() * dist_v.unit()); } else { group2->read_total_forces(); @@ -97,6 +96,7 @@ colvar::distance_vec::distance_vec(std::string const &conf) : distance(conf) { function_type = "distance_vec"; + provide(f_cvc_com_based); x.type(colvarvalue::type_3vector); } @@ -105,6 +105,7 @@ colvar::distance_vec::distance_vec() : distance() { function_type = "distance_vec"; + provide(f_cvc_com_based); x.type(colvarvalue::type_3vector); } @@ -185,9 +186,9 @@ colvar::distance_z::distance_z(std::string const &conf) if (get_keyval(conf, "forceNoPBC", b_no_PBC, false)) { cvm::log("Computing distance using absolute positions (not minimal-image)"); } - if (get_keyval(conf, "oneSiteSystemForce", b_1site_force, false)) { - cvm::log("Computing total force on group \"main\" only"); - } + + init_total_force_params(conf); + } colvar::distance_z::distance_z() @@ -251,7 +252,7 @@ void colvar::distance_z::calc_force_invgrads() { main->read_total_forces(); - if (fixed_axis && !b_1site_force) { + if (fixed_axis && !is_enabled(f_cvc_one_site_total_force)) { ref1->read_total_forces(); ft.real_value = 0.5 * ((main->total_force() - ref1->total_force()) * axis); } else { @@ -351,7 +352,7 @@ void colvar::distance_xy::calc_force_invgrads() { main->read_total_forces(); - if (fixed_axis && !b_1site_force) { + if (fixed_axis && !is_enabled(f_cvc_one_site_total_force)) { ref1->read_total_forces(); ft.real_value = 0.5 / x.real_value * ((main->total_force() - ref1->total_force()) * dist_v_ortho); } else { @@ -382,6 +383,7 @@ colvar::distance_dir::distance_dir(std::string const &conf) : distance(conf) { function_type = "distance_dir"; + provide(f_cvc_com_based); x.type(colvarvalue::type_unit3vector); } @@ -390,6 +392,7 @@ colvar::distance_dir::distance_dir() : distance() { function_type = "distance_dir"; + provide(f_cvc_com_based); x.type(colvarvalue::type_unit3vector); } @@ -461,7 +464,6 @@ colvar::distance_inv::distance_inv() { function_type = "distance_inv"; exponent = 6; - b_1site_force = false; x.type(colvarvalue::type_scalar); } diff --git a/lib/colvars/colvardeps.cpp b/lib/colvars/colvardeps.cpp index 7dce7e31f6..7736ea14bd 100644 --- a/lib/colvars/colvardeps.cpp +++ b/lib/colvars/colvardeps.cpp @@ -293,6 +293,9 @@ void colvardeps::init_cv_requires() { f_description(f_cv_output_total_force, "output total force"); f_req_self(f_cv_output_total_force, f_cv_total_force); + f_description(f_cv_subtract_applied_force, "subtract applied force from total force"); + f_req_self(f_cv_subtract_applied_force, f_cv_total_force); + f_description(f_cv_lower_boundary, "lower boundary"); f_req_self(f_cv_lower_boundary, f_cv_scalar); @@ -376,6 +379,11 @@ void colvardeps::init_cvc_requires() { f_description(f_cvc_com_based, "depends on group centers of mass"); + // Compute total force on first site only to avoid unwanted + // coupling to other colvars (see e.g. Ciccotti et al., 2005) + f_description(f_cvc_one_site_total_force, "compute total collective force only from one group center"); + f_req_self(f_cvc_one_site_total_force, f_cvc_com_based); + f_description(f_cvc_scalable, "scalable calculation"); f_req_self(f_cvc_scalable, f_cvc_scalable_com); diff --git a/lib/colvars/colvardeps.h b/lib/colvars/colvardeps.h index 089461c532..31dfd0e302 100644 --- a/lib/colvars/colvardeps.h +++ b/lib/colvars/colvardeps.h @@ -176,6 +176,8 @@ public: f_cv_total_force, /// \brief Calculate total force from atomic forces f_cv_total_force_calc, + /// \brief Subtract the applied force from the total force + f_cv_subtract_applied_force, /// \brief Estimate Jacobian derivative f_cv_Jacobian, /// \brief Do not report the Jacobian force as part of the total force @@ -236,6 +238,7 @@ public: /// \brief If enabled, calc_gradients() will call debug_gradients() for every group needed f_cvc_debug_gradient, f_cvc_Jacobian, + f_cvc_one_site_total_force, f_cvc_com_based, f_cvc_scalable, f_cvc_scalable_com, diff --git a/lib/colvars/colvargrid.h b/lib/colvars/colvargrid.h index 473348d3e7..91d8be9573 100644 --- a/lib/colvars/colvargrid.h +++ b/lib/colvars/colvargrid.h @@ -382,8 +382,8 @@ public: inline int current_bin_scalar(int const i, int const iv) const { return value_to_bin_scalar(actual_value[i] ? - cv[i]->actual_value().vector1d_value[iv] : - cv[i]->value().vector1d_value[iv], i); + cv[i]->actual_value().vector1d_value[iv] : + cv[i]->value().vector1d_value[iv], i); } /// \brief Use the lower boundary and the width to report which bin @@ -395,8 +395,8 @@ public: /// \brief Same as the standard version, but uses another grid definition inline int value_to_bin_scalar(colvarvalue const &value, - colvarvalue const &new_offset, - cvm::real const &new_width) const + colvarvalue const &new_offset, + cvm::real const &new_width) const { return (int) std::floor( (value.real_value - new_offset.real_value) / new_width ); } @@ -410,22 +410,22 @@ public: /// \brief Same as the standard version, but uses different parameters inline colvarvalue bin_to_value_scalar(int const &i_bin, - colvarvalue const &new_offset, - cvm::real const &new_width) const + colvarvalue const &new_offset, + cvm::real const &new_width) const { return new_offset.real_value + new_width * (0.5 + i_bin); } /// Set the value at the point with index ix inline void set_value(std::vector const &ix, - T const &t, - size_t const &imult = 0) + T const &t, + size_t const &imult = 0) { data[this->address(ix)+imult] = t; has_data = true; } - /// \brief Get the change from this to other_grid + /// \brief Get the change from this to other_grid /// and store the result in this. /// this_grid := other_grid - this_grid /// Grids must have the same dimensions. @@ -434,13 +434,13 @@ public: if (other_grid.multiplicity() != this->multiplicity()) { cvm::error("Error: trying to subtract two grids with " - "different multiplicity.\n"); + "different multiplicity.\n"); return; } if (other_grid.data.size() != this->data.size()) { cvm::error("Error: trying to subtract two grids with " - "different size.\n"); + "different size.\n"); return; } @@ -457,13 +457,13 @@ public: { if (other_grid.multiplicity() != this->multiplicity()) { cvm::error("Error: trying to copy two grids with " - "different multiplicity.\n"); + "different multiplicity.\n"); return; } if (other_grid.data.size() != this->data.size()) { cvm::error("Error: trying to copy two grids with " - "different size.\n"); + "different size.\n"); return; } @@ -493,7 +493,7 @@ public: /// \brief Get the binned value indexed by ix, or the first of them /// if the multiplicity is larger than 1 inline T const & value(std::vector const &ix, - size_t const &imult = 0) const + size_t const &imult = 0) const { return data[this->address(ix) + imult]; } @@ -541,7 +541,7 @@ public: /// boundaries; a negative number is returned if the given point is /// off-grid inline cvm::real bin_distance_from_boundaries(std::vector const &values, - bool skip_hard_boundaries = false) + bool skip_hard_boundaries = false) { cvm::real minimum = 1.0E+16; for (size_t i = 0; i < nd; i++) { @@ -574,7 +574,7 @@ public: { if (other_grid.multiplicity() != this->multiplicity()) { cvm::error("Error: trying to merge two grids with values of " - "different multiplicity.\n"); + "different multiplicity.\n"); return; } @@ -593,8 +593,8 @@ public: for (size_t i = 0; i < nd; i++) { oix[i] = value_to_bin_scalar(bin_to_value_scalar(ix[i], gb[i], gw[i]), - ogb[i], - ogw[i]); + ogb[i], + ogw[i]); } if (! other_grid.index_ok(oix)) { @@ -614,11 +614,11 @@ public: /// \brief Add data from another grid of the same type, AND /// identical definition (boundaries, widths) void add_grid(colvar_grid const &other_grid, - cvm::real scale_factor = 1.0) + cvm::real scale_factor = 1.0) { if (other_grid.multiplicity() != this->multiplicity()) { cvm::error("Error: trying to sum togetehr two grids with values of " - "different multiplicity.\n"); + "different multiplicity.\n"); return; } if (scale_factor != 1.0) @@ -636,7 +636,7 @@ public: /// \brief Return the value suitable for output purposes (so that it /// may be rescaled or manipulated without changing it permanently) virtual inline T value_output(std::vector const &ix, - size_t const &imult = 0) + size_t const &imult = 0) { return value(ix, imult); } @@ -645,9 +645,9 @@ public: /// into the internal representation (the two may be different, /// e.g. when using colvar_grid_count) virtual inline void value_input(std::vector const &ix, - T const &t, - size_t const &imult = 0, - bool add = false) + T const &t, + size_t const &imult = 0, + bool add = false) { if ( add ) data[address(ix) + imult] += t; @@ -737,7 +737,8 @@ public: } /// Read a grid definition from a config string - int parse_params(std::string const &conf) + int parse_params(std::string const &conf, + colvarparse::Parse_Mode const parse_mode = colvarparse::parse_normal) { if (cvm::debug()) cvm::log("Reading grid configuration from string.\n"); @@ -746,30 +747,33 @@ public: { size_t nd_in = 0; + // this is only used in state files colvarparse::get_keyval(conf, "n_colvars", nd_in, nd, colvarparse::parse_silent); if (nd_in != nd) { cvm::error("Error: trying to read data for a grid " - "that contains a different number of colvars ("+ - cvm::to_str(nd_in)+") than the grid defined " - "in the configuration file("+cvm::to_str(nd)+ - ").\n"); + "that contains a different number of colvars ("+ + cvm::to_str(nd_in)+") than the grid defined " + "in the configuration file("+cvm::to_str(nd)+ + ").\n"); return COLVARS_ERROR; } } + // underscore keywords are used in state file colvarparse::get_keyval(conf, "lower_boundaries", - lower_boundaries, lower_boundaries, colvarparse::parse_silent); + lower_boundaries, lower_boundaries, colvarparse::parse_silent); colvarparse::get_keyval(conf, "upper_boundaries", - upper_boundaries, upper_boundaries, colvarparse::parse_silent); + upper_boundaries, upper_boundaries, colvarparse::parse_silent); - // support also camel case + // camel case keywords are used in config file colvarparse::get_keyval(conf, "lowerBoundaries", - lower_boundaries, lower_boundaries, colvarparse::parse_silent); + lower_boundaries, lower_boundaries, parse_mode); colvarparse::get_keyval(conf, "upperBoundaries", - upper_boundaries, upper_boundaries, colvarparse::parse_silent); + upper_boundaries, upper_boundaries, parse_mode); - colvarparse::get_keyval(conf, "widths", widths, widths, colvarparse::parse_silent); + colvarparse::get_keyval(conf, "widths", widths, widths, parse_mode); + // only used in state file colvarparse::get_keyval(conf, "sizes", nx, nx, colvarparse::parse_silent); if (nd < lower_boundaries.size()) nd = lower_boundaries.size(); @@ -808,13 +812,13 @@ public: { for (size_t i = 0; i < nd; i++) { if ( (std::sqrt(cv[i]->dist2(cv[i]->lower_boundary, - lower_boundaries[i])) > 1.0E-10) || + lower_boundaries[i])) > 1.0E-10) || (std::sqrt(cv[i]->dist2(cv[i]->upper_boundary, - upper_boundaries[i])) > 1.0E-10) || + upper_boundaries[i])) > 1.0E-10) || (std::sqrt(cv[i]->dist2(cv[i]->width, - widths[i])) > 1.0E-10) ) { + widths[i])) > 1.0E-10) ) { cvm::error("Error: restart information for a grid is " - "inconsistent with that of its colvars.\n"); + "inconsistent with that of its colvars.\n"); return; } } @@ -830,19 +834,19 @@ public: // matter: boundaries should be EXACTLY the same (otherwise, // map_grid() should be used) if ( (std::fabs(other_grid.lower_boundaries[i] - - lower_boundaries[i]) > 1.0E-10) || + lower_boundaries[i]) > 1.0E-10) || (std::fabs(other_grid.upper_boundaries[i] - - upper_boundaries[i]) > 1.0E-10) || + upper_boundaries[i]) > 1.0E-10) || (std::fabs(other_grid.widths[i] - - widths[i]) > 1.0E-10) || + widths[i]) > 1.0E-10) || (data.size() != other_grid.data.size()) ) { - cvm::error("Error: inconsistency between " - "two grids that are supposed to be equal, " - "aside from the data stored.\n"); - return; + cvm::error("Error: inconsistency between " + "two grids that are supposed to be equal, " + "aside from the data stored.\n"); + return; + } } } -} /// \brief Read grid entry in restart file @@ -853,7 +857,7 @@ public: if ((is >> key) && (key == std::string("grid_parameters"))) { is.seekg(start_pos, std::ios::beg); is >> colvarparse::read_block("grid_parameters", conf); - parse_params(conf); + parse_params(conf, colvarparse::parse_silent); } else { cvm::log("Grid parameters are missing in the restart file, using those from the configuration.\n"); is.seekg(start_pos, std::ios::beg); @@ -871,11 +875,11 @@ public: } -/// \brief Write the grid data without labels, as they are -/// represented in memory -/// \param buf_size Number of values per line + /// \brief Write the grid data without labels, as they are + /// represented in memory + /// \param buf_size Number of values per line std::ostream & write_raw(std::ostream &os, - size_t const buf_size = 3) + size_t const buf_size = 3) { std::streamsize const w = os.width(); std::streamsize const p = os.precision(); @@ -935,10 +939,10 @@ public: os << std::setw(2) << "# " << nd << "\n"; for (size_t i = 0; i < nd; i++) { os << "# " - << std::setw(10) << lower_boundaries[i] - << std::setw(10) << widths[i] - << std::setw(10) << nx[i] << " " - << periodic[i] << "\n"; + << std::setw(10) << lower_boundaries[i] + << std::setw(10) << widths[i] + << std::setw(10) << nx[i] << " " + << periodic[i] << "\n"; } @@ -951,14 +955,14 @@ public: for (size_t i = 0; i < nd; i++) { os << " " - << std::setw(w) << std::setprecision(p) - << bin_to_value_scalar(ix[i], i); + << std::setw(w) << std::setprecision(p) + << bin_to_value_scalar(ix[i], i); } os << " "; for (size_t imult = 0; imult < mult; imult++) { os << " " - << std::setw(w) << std::setprecision(p) - << value_output(ix, imult); + << std::setw(w) << std::setprecision(p) + << value_output(ix, imult); } os << "\n"; } @@ -986,7 +990,7 @@ public: if ( !(is >> hash) || (hash != "#") ) { cvm::error("Error reading grid at position "+ - cvm::to_str(is.tellg())+" in stream(read \"" + hash + "\")\n"); + cvm::to_str(is.tellg())+" in stream(read \"" + hash + "\")\n"); return is; } @@ -1008,7 +1012,7 @@ public: for (size_t i = 0; i < nd; i++ ) { if ( !(is >> hash) || (hash != "#") ) { cvm::error("Error reading grid at position "+ - cvm::to_str(is.tellg())+" in stream(read \"" + hash + "\")\n"); + cvm::to_str(is.tellg())+" in stream(read \"" + hash + "\")\n"); return is; } @@ -1016,10 +1020,10 @@ public: if ( (std::fabs(lower - lower_boundaries[i].real_value) > 1.0e-10) || - (std::fabs(width - widths[i] ) > 1.0e-10) || - (nx_read[i] != nx[i]) ) { + (std::fabs(width - widths[i] ) > 1.0e-10) || + (nx_read[i] != nx[i]) ) { cvm::log("Warning: reading from different grid definition (colvar " - + cvm::to_str(i+1) + "); remapping data on new grid.\n"); + + cvm::to_str(i+1) + "); remapping data on new grid.\n"); remap = true; } } @@ -1063,7 +1067,6 @@ public: /// \brief Write the grid data without labels, as they are /// represented in memory - /// \param buf_size Number of values per line std::ostream & write_opendx(std::ostream &os) { // write the header @@ -1122,11 +1125,11 @@ public: /// Constructor colvar_grid_count(std::vector const &nx_i, - size_t const &def_count = 0); + size_t const &def_count = 0); /// Constructor from a vector of colvars colvar_grid_count(std::vector &colvars, - size_t const &def_count = 0); + size_t const &def_count = 0); /// Increment the counter at given position inline void incr_count(std::vector const &ix) @@ -1136,7 +1139,7 @@ public: /// \brief Get the binned count indexed by ix from the newly read data inline size_t const & new_count(std::vector const &ix, - size_t const &imult = 0) + size_t const &imult = 0) { return new_data[address(ix) + imult]; } @@ -1145,9 +1148,9 @@ public: /// into the internal representation (it may have been rescaled or /// manipulated) virtual inline void value_input(std::vector const &ix, - size_t const &t, - size_t const &imult = 0, - bool add = false) + size_t const &t, + size_t const &imult = 0, + bool add = false) { if (add) { data[address(ix)] += t; @@ -1164,7 +1167,7 @@ public: /// \brief Return the log-gradient from finite differences /// on the *same* grid for dimension n inline const cvm::real log_gradient_finite_diff( const std::vector &ix0, - int n = 0) + int n = 0) { cvm::real A0, A1; std::vector ix; @@ -1377,7 +1380,7 @@ public: /// \brief Return the value of the function at ix divided by its /// number of samples (if the count grid is defined) virtual inline cvm::real value_output(std::vector const &ix, - size_t const &imult = 0) + size_t const &imult = 0) { if (samples) return (samples->value(ix) > 0) ? @@ -1391,9 +1394,9 @@ public: /// into the internal representation (it may have been rescaled or /// manipulated) virtual inline void value_input(std::vector const &ix, - cvm::real const &new_value, - size_t const &imult = 0, - bool add = false) + cvm::real const &new_value, + size_t const &imult = 0, + bool add = false) { if (add) { if (samples) diff --git a/lib/colvars/colvarmodule.cpp b/lib/colvars/colvarmodule.cpp index 49a192c3ca..aaaa6fac0d 100644 --- a/lib/colvars/colvarmodule.cpp +++ b/lib/colvars/colvarmodule.cpp @@ -293,6 +293,9 @@ int colvarmodule::parse_biases(std::string const &conf) /// initialize histograms parse_biases_type(conf, "histogram", n_histo_biases); + /// initialize histogram restraints + parse_biases_type(conf, "histogramRestraint", n_rest_biases); + /// initialize linear restraints parse_biases_type(conf, "linear", n_rest_biases); diff --git a/lib/colvars/colvarmodule.h b/lib/colvars/colvarmodule.h index 7f40e2548e..b33d3ef1a7 100644 --- a/lib/colvars/colvarmodule.h +++ b/lib/colvars/colvarmodule.h @@ -4,7 +4,7 @@ #define COLVARMODULE_H #ifndef COLVARS_VERSION -#define COLVARS_VERSION "2016-09-14" +#define COLVARS_VERSION "2016-09-30" #endif #ifndef COLVARS_DEBUG diff --git a/lib/colvars/colvarscript.cpp b/lib/colvars/colvarscript.cpp index dc3619fe5e..86b52ac819 100644 --- a/lib/colvars/colvarscript.cpp +++ b/lib/colvars/colvarscript.cpp @@ -243,11 +243,17 @@ int colvarscript::proc_colvar(int argc, char const *argv[]) { } if (subcmd == "getappliedforce") { - result = (cv->bias_force()).to_simple_string(); + result = (cv->applied_force()).to_simple_string(); return COLVARS_OK; } if (subcmd == "getsystemforce") { + // TODO warning here + result = (cv->total_force()).to_simple_string(); + return COLVARS_OK; + } + + if (subcmd == "gettotalforce") { result = (cv->total_force()).to_simple_string(); return COLVARS_OK; } diff --git a/lib/colvars/colvartypes.h b/lib/colvars/colvartypes.h index 65259c7220..2c3d49f686 100644 --- a/lib/colvars/colvartypes.h +++ b/lib/colvars/colvartypes.h @@ -57,6 +57,12 @@ public: } } + /// Return a reference to the data + inline std::vector &data_array() + { + return data; + } + inline ~vector1d() { data.clear(); @@ -203,6 +209,16 @@ public: return std::sqrt(this->norm2()); } + inline cvm::real sum() const + { + cvm::real result = 0.0; + size_t i; + for (i = 0; i < this->size(); i++) { + result += (*this)[i]; + } + return result; + } + /// Slicing inline vector1d const slice(size_t const i1, size_t const i2) const { @@ -295,11 +311,23 @@ public: { std::stringstream stream(s); size_t i = 0; - while ((stream >> (*this)[i]) && (i < this->size())) { - i++; - } - if (i < this->size()) { - return COLVARS_ERROR; + if (this->size()) { + while ((stream >> (*this)[i]) && (i < this->size())) { + i++; + } + if (i < this->size()) { + return COLVARS_ERROR; + } + } else { + T input; + while (stream >> input) { + if ((i % 100) == 0) { + data.reserve(data.size()+100); + } + data.resize(data.size()+1); + data[i] = input; + i++; + } } return COLVARS_OK; } @@ -434,6 +462,12 @@ public: this->clear(); } + /// Return a reference to the data + inline std::vector &data_array() + { + return data; + } + inline row & operator [] (size_t const i) { return rows[i];