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
65 lines
1.5 KiB
C++
65 lines
1.5 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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#ifndef COLVARPROXY_TCL_H
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#define COLVARPROXY_TCL_H
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#include <vector>
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/// Methods for using Tcl within Colvars
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class colvarproxy_tcl {
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public:
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/// Constructor
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colvarproxy_tcl();
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/// Destructor
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virtual ~colvarproxy_tcl();
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/// Is Tcl available? (trigger initialization if needed)
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int tcl_available();
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/// Tcl implementation of script_obj_to_str()
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char const *tcl_get_str(void *obj);
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/// Tcl implementation of run_force_callback()
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int tcl_run_force_callback();
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/// Tcl implementation of run_colvar_callback()
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int tcl_run_colvar_callback(
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std::string const &name,
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std::vector<const colvarvalue *> const &cvcs,
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colvarvalue &value);
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/// Tcl implementation of run_colvar_gradient_callback()
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int tcl_run_colvar_gradient_callback(
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std::string const &name,
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std::vector<const colvarvalue *> const &cvcs,
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std::vector<cvm::matrix2d<cvm::real> > &gradient);
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/// Get a pointer to the Tcl interpreter
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inline void *get_tcl_interp()
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{
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return tcl_interp_;
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}
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protected:
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/// Pointer to Tcl interpreter object
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void *tcl_interp_;
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/// Set Tcl pointers
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virtual void init_tcl_pointers();
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};
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#endif
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