154 lines
5.0 KiB
C++
154 lines
5.0 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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/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: Axel Kohlmeyer (Temple U)
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------------------------------------------------------------------------- */
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#ifdef FIX_CLASS
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FixStyle(colvars,FixColvars)
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#else
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#ifndef LMP_FIX_COLVARS_H
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#define LMP_FIX_COLVARS_H
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#include "fix.h"
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// forward declaration
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class colvarproxy_lammps;
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struct commdata;
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namespace LAMMPS_NS {
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class FixColvars : public Fix {
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public:
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FixColvars(class LAMMPS *, int, char **);
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virtual ~FixColvars();
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virtual int setmask();
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virtual void init();
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virtual void setup(int);
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virtual void min_setup(int vflag) {setup(vflag);};
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virtual void min_post_force(int);
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virtual void post_force(int);
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virtual void post_force_respa(int, int, int);
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virtual void end_of_step();
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virtual void post_run();
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virtual double compute_scalar();
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virtual double memory_usage();
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virtual void write_restart(FILE *);
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virtual void restart(char *);
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protected:
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class colvarproxy_lammps *proxy; // pointer to the colvars proxy class
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char *conf_file; // name of colvars config file
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char *inp_name; // name/prefix of colvars restart file
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char *out_name; // prefix string for all output files
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char *tmp_name; // name of thermostat fix.
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int rng_seed; // seed to initialize random number generator
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int tstat_id; // id of the thermostat fix
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double energy; // biasing energy of the fix
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int me; // my MPI rank in this "world".
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int num_coords; // total number of atoms controlled by this fix
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tagint *taglist; // list of all atom IDs referenced by colvars.
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int nmax; // size of atom communication buffer.
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int size_one; // bytes per atom in communication buffer.
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struct commdata *comm_buf; // communication buffer
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double *force_buf; // communication buffer
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void *idmap; // hash for mapping atom indices to consistent order.
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int *rev_idmap; // list of the hash keys for reverse mapping.
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int nlevels_respa; // flag to determine respa levels.
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int store_forces; // flag to determine whether to store total forces
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int unwrap_flag; // 1 if atom coords are unwrapped, 0 if not
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int init_flag; // 1 if initialized, 0 if not
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static int instances; // count fix instances, since colvars currently
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// only supports one instance at a time
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MPI_Comm root2root; // inter-root communicator for multi-replica support
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void one_time_init(); // one time initialization
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Cannot use fix colvars for atoms with rmass attribute
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The colvars library assigns atom masses per atom type, thus atom styles
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which allow setting individual per atom masses are not supported.
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E: Missing argument to keyword
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Self-explanatory. A keyword was recognized, but no corresponding value
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found. Check the input script syntax and compare to the documentation
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for the command.
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E: Incorrect fix colvars unwrap flag
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Self-explanatory. Check the input script syntax.
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E: Unknown fix colvars parameter
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Self-explanatory. Check your input script syntax.
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E: Cannot use fix colvars without atom IDs
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Atom IDs are not defined, but fix colvars needs them to identify an atom.
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E: Fix colvars requires an atom map, see atom_modify
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Use the atom_modify command to create an atom map.
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W: Using fix colvars with minimization
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Some of the functionality supported with the colvars library is not
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meaningful with minimization calculations.
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E: Could not find tstat fix ID
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Self-explanatory. The thermostat fix ID provided with the tstat keyword
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is not defined (yet or anymore). Check your input file.
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E: Run aborted on request from colvars module
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Some error condition happened inside the colvars library that prohibits
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it from continuing. Please examine the output for additional information.
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*/
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