move fix widom from USER-MISC to MC package
This commit is contained in:
Axel Kohlmeyer
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src/MC/fix_widom.h
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257
src/MC/fix_widom.h
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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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#ifdef FIX_CLASS
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FixStyle(widom,FixWidom)
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#else
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#ifndef LMP_FIX_WIDOM_H
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#define LMP_FIX_WIDOM_H
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#include <cstdio>
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixWidom : public Fix {
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public:
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FixWidom(class LAMMPS *, int, char **);
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~FixWidom();
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int setmask();
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void init();
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void pre_exchange();
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void attempt_atomic_insertion();
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void attempt_molecule_insertion();
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void attempt_atomic_insertion_full();
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void attempt_molecule_insertion_full();
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double energy(int, int, tagint, double *);
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double molecule_energy(tagint);
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double energy_full();
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void update_gas_atoms_list();
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double compute_vector(int);
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double memory_usage();
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void write_restart(FILE *);
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void restart(char *);
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void grow_molecule_arrays(int);
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private:
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int molecule_group,molecule_group_bit;
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int molecule_group_inversebit;
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int exclusion_group,exclusion_group_bit;
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int nwidom_type,nevery,seed;
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int ninsertions;
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int ngas; // # of gas atoms on all procs
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int ngas_local; // # of gas atoms on this proc
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int exchmode; // exchange ATOM or MOLECULE
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int movemode; // move ATOM or MOLECULE
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int regionflag; // 0 = anywhere in box, 1 = specific region
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int iregion; // widom region
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char *idregion; // widom region id
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bool charge_flag; // true if user specified atomic charge
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bool full_flag; // true if doing full system energy calculations
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int natoms_per_molecule; // number of atoms in each inserted molecule
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int nmaxmolatoms; // number of atoms allocated for molecule arrays
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double ave_widom_chemical_potential;
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int widom_nmax;
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int max_region_attempts;
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double gas_mass;
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double insertion_temperature;
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double beta,sigma,volume;
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double charge;
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double xlo,xhi,ylo,yhi,zlo,zhi;
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double region_xlo,region_xhi,region_ylo,region_yhi,region_zlo,region_zhi;
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double region_volume;
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double energy_stored; // full energy of old/current configuration
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double *sublo,*subhi;
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int *local_gas_list;
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double **cutsq;
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double **molcoords;
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double *molq;
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imageint *molimage;
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imageint imagezero;
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double energy_intra;
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class Pair *pair;
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class RanPark *random_equal;
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class Atom *model_atom;
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class Molecule **onemols;
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int imol,nmol;
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int triclinic; // 0 = orthog box, 1 = triclinic
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class Compute *c_pe;
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void options(int, char **);
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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: Fix Widom does not (yet) work with atom_style template
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Self-explanatory.
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E: Fix Widom region does not support a bounding box
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Not all regions represent bounded volumes. You cannot use
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such a region with the fix Widom command.
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E: Fix Widom region cannot be dynamic
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Only static regions can be used with fix Widom.
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E: Fix Widom region extends outside simulation box
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Self-explanatory.
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E: Fix Widom molecule must have coordinates
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The defined molecule does not specify coordinates.
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E: Fix Widom molecule must have atom types
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The defined molecule does not specify atom types.
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E: Atom type must be zero in fix Widom mol command
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Self-explanatory.
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E: Fix Widom molecule has charges, but atom style does not
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Self-explanatory.
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E: Fix Widom molecule template ID must be same as atom_style template ID
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When using atom_style template, you cannot insert molecules that are
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not in that template.
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E: Fix Widom atom has charge, but atom style does not
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Self-explanatory.
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UNDOCUMENTED
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E: Molecule template ID for fix Widom does not exist
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Self-explanatory.
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W: Molecule template for fix Widom has multiple molecules
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The fix Widom command will only create molecules of a single type,
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i.e. the first molecule in the template.
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E: Region ID for fix Widom does not exist
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Self-explanatory.
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W: Fix Widom using full_energy option
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Fix Widom has automatically turned on the full_energy option since it
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is required for systems like the one specified by the user. User input
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included one or more of the following: kspace, a hybrid
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pair style, an eam pair style, tail correction,
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or no "single" function for the pair style.
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E: Invalid atom type in fix Widom command
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The atom type specified in the Widom command does not exist.
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E: Fix Widom cannot exchange individual atoms belonging to a molecule
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This is an error since you should not delete only one atom of a
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molecule. The user has specified atomic (non-molecular) gas
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exchanges, but an atom belonging to a molecule could be deleted.
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E: All mol IDs should be set for fix Widom group atoms
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The molecule flag is on, yet not all molecule ids in the fix group
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have been set to non-zero positive values by the user. This is an
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error since all atoms in the fix Widom group are eligible for deletion,
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rotation, and translation and therefore must have valid molecule ids.
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E: Fix Widom molecule command requires that atoms have molecule attributes
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Should not choose the Widom molecule feature if no molecules are being
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simulated. The general molecule flag is off, but Widom's molecule flag
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is on.
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E: Cannot use fix Widom in a 2d simulation
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Fix Widom is set up to run in 3d only. No 2d simulations with fix Widom
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are allowed.
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E: Could not find fix Widom exclusion group ID
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Self-explanatory.
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E: Illegal fix Widom gas mass <= 0
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The computed mass of the designated gas molecule or atom type was less
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than or equal to zero.
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E: Cannot do Widom on atoms in atom_modify first group
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This is a restriction due to the way atoms are organized in a list to
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enable the atom_modify first command.
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W: Fix Widom is being applied to the default group all
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This is allowed, but it will result in Monte Carlo moves
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being performed on all the atoms in the system, which is
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often not what is intended.
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E: Could not find specified fix Widom group ID
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Self-explanatory.
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E: fix Widom does currently not support full_energy option with molecules on more than 1 MPI process.
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UNDOCUMENTED
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E: Fix Widom put atom outside box
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This should not normally happen. Contact the developers.
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E: Fix Widom ran out of available molecule IDs
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See the setting for tagint in the src/lmptype.h file.
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E: Fix Widom ran out of available atom IDs
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See the setting for tagint in the src/lmptype.h file.
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E: Too many total atoms
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See the setting for bigint in the src/lmptype.h file.
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*/
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