85c394453c
This update contains several fixes and small new features or usability improvements. Descriptions and authorship information can be accessed from the pull requests listed below. Skip the zero-step also when multiple run commands are executed in sequence (@giacomofiorin) https://github.com/Colvars/colvars/pull/357 Do not accumulate data at step 0 (@giacomofiorin) https://github.com/Colvars/colvars/pull/345 Support for symmetry permutations of atoms in RMSD (@jhenin) https://github.com/Colvars/colvars/pull/344 Detect new grid parameters (@jhenin) https://github.com/Colvars/colvars/pull/341 Only access the output streams in non-threaded regions (@giacomofiorin) https://github.com/Colvars/colvars/pull/338 Fix incomplete setting of default colvarsRestartFrequency (@giacomofiorin) https://github.com/Colvars/colvars/pull/334 Fix typo (@e-kwsm) https://github.com/Colvars/colvars/pull/333 Convert the input keyword to lowercase in read_state_data_key (@HanatoK) https://github.com/Colvars/colvars/pull/332 Implement reflecting b.c. for ext Lagrangian (@jhenin) https://github.com/Colvars/colvars/pull/329
61 lines
1.4 KiB
C++
61 lines
1.4 KiB
C++
// -*- c++ -*-
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// This file is part of the Collective Variables module (Colvars).
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// The original version of Colvars and its updates are located at:
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// https://github.com/Colvars/colvars
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// Please update all Colvars source files before making any changes.
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// If you wish to distribute your changes, please submit them to the
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// Colvars repository at GitHub.
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#include "colvarmodule.h"
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#include "colvarvalue.h"
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#include "colvarparse.h"
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#include "colvar.h"
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#include "colvarcomp.h"
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colvar::map_total::map_total()
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: cvc(), volmap_index(-1)
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{
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function_type = "map_total";
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x.type(colvarvalue::type_scalar);
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}
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colvar::map_total::map_total(std::string const &conf)
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: cvc(), volmap_index(-1)
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{
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function_type = "map_total";
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x.type(colvarvalue::type_scalar);
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map_total::init(conf);
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}
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int colvar::map_total::init(std::string const &conf)
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{
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int error_code = cvc::init(conf);
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get_keyval(conf, "mapName", map_name, map_name);
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volmap_index = (cvm::proxy)->init_volmap(map_name);
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error_code |= volmap_index > 0 ? COLVARS_OK : INPUT_ERROR;
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return error_code;
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}
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void colvar::map_total::calc_value()
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{
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x.real_value = (cvm::proxy)->get_volmap_value(volmap_index);
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}
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void colvar::map_total::calc_gradients()
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{
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// Atomic coordinates are not available here
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}
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void colvar::map_total::apply_force(colvarvalue const &force)
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{
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(cvm::proxy)->apply_volmap_force(volmap_index, force.real_value);
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}
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