forked from lijiext/lammps
254 lines
8.5 KiB
C++
254 lines
8.5 KiB
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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#ifndef LMP_PAIR_H
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#define LMP_PAIR_H
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#include "pointers.h"
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namespace LAMMPS_NS {
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class Pair : protected Pointers {
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friend class AngleSDK;
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friend class AngleSDKOMP;
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friend class BondQuartic;
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friend class BondQuarticOMP;
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friend class DihedralCharmm;
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friend class DihedralCharmmOMP;
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friend class FixGPU;
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friend class ThrOMP;
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public:
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double eng_vdwl,eng_coul; // accumulated energies
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double virial[6]; // accumulated virial
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double *eatom,**vatom; // accumulated per-atom energy/virial
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double cutforce; // max cutoff for all atom pairs
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double **cutsq; // cutoff sq for each atom pair
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int **setflag; // 0/1 = whether each i,j has been set
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int comm_forward; // size of forward communication (0 if none)
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int comm_reverse; // size of reverse communication (0 if none)
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int single_enable; // 1 if single() routine exists
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int restartinfo; // 1 if pair style writes restart info
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int respa_enable; // 1 if inner/middle/outer rRESPA routines
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int one_coeff; // 1 if allows only one coeff * * call
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int no_virial_fdotr_compute; // 1 if does not invoke virial_fdotr_compute()
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int ghostneigh; // 1 if pair style needs neighbors of ghosts
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double **cutghost; // cutoff for each ghost pair
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int tail_flag; // pair_modify flag for LJ tail correction
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double etail,ptail; // energy/pressure tail corrections
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double etail_ij,ptail_ij;
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int evflag; // energy,virial settings
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int eflag_either,eflag_global,eflag_atom;
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int vflag_either,vflag_global,vflag_atom;
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int nextra; // # of extra quantities pair style calculates
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double *pvector; // vector of extra pair quantities
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int single_extra; // number of extra single values calculated
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double *svector; // vector of extra single quantities
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class NeighList *list; // standard neighbor list used by most pairs
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class NeighList *listhalf; // half list used by some pairs
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class NeighList *listfull; // full list used by some pairs
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class NeighList *listgranhistory; // granular history list used by some pairs
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class NeighList *listinner; // rRESPA lists used by some pairs
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class NeighList *listmiddle;
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class NeighList *listouter;
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Pair(class LAMMPS *);
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virtual ~Pair();
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// top-level Pair methods
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void init();
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void reinit();
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double mix_energy(double, double, double, double);
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double mix_distance(double, double);
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void write_file(int, char **);
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void init_bitmap(double, double, int, int &, int &, int &, int &);
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virtual void modify_params(int, char **);
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// need to be public, so can be called by pair_style reaxc
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void v_tally(int, double *);
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void ev_tally(int, int, int, int, double, double, double,
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double, double, double);
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void ev_tally3(int, int, int, double, double,
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double *, double *, double *, double *);
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void v_tally3(int, int, int, double *, double *, double *, double *);
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void v_tally4(int, int, int, int, double *, double *, double *,
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double *, double *, double *);
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// general child-class methods
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virtual void compute(int, int) = 0;
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virtual void compute_inner() {}
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virtual void compute_middle() {}
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virtual void compute_outer(int, int) {}
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virtual double single(int, int, int, int,
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double, double, double, double &) {return 0.0;}
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virtual void settings(int, char **) = 0;
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virtual void coeff(int, char **) = 0;
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virtual void init_style();
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virtual void init_list(int, class NeighList *);
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virtual double init_one(int, int) {return 0.0;}
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virtual void write_restart(FILE *) {}
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virtual void read_restart(FILE *) {}
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virtual void write_restart_settings(FILE *) {}
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virtual void read_restart_settings(FILE *) {}
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virtual int pack_comm(int, int *, double *, int, int *) {return 0;}
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virtual void unpack_comm(int, int, double *) {}
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virtual int pack_reverse_comm(int, int, double *) {return 0;}
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virtual void unpack_reverse_comm(int, int *, double *) {}
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virtual double memory_usage();
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// specific child-class methods for certain Pair styles
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virtual void *extract(const char *, int &) {return NULL;}
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virtual void swap_eam(double *, double **) {}
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virtual void reset_dt() {}
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virtual void min_xf_pointers(int, double **, double **) {}
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virtual void min_xf_get(int) {}
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virtual void min_x_set(int) {}
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protected:
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int allocated; // 0/1 = whether arrays are allocated
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// pair_modify settings
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int offset_flag,mix_flag; // flags for offset and mixing
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int ncoultablebits; // size of Coulomb table
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double tabinner; // inner cutoff for Coulomb table
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// custom data type for accessing Coulomb tables
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typedef union {int i; float f;} union_int_float_t;
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double THIRD;
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int vflag_fdotr;
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int maxeatom,maxvatom;
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virtual void ev_setup(int, int);
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void ev_tally_full(int, double, double, double, double, double, double);
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void ev_tally_xyz(int, int, int, int, double, double,
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double, double, double, double, double, double);
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void ev_tally_xyz_full(int, double, double,
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double, double, double, double, double, double);
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void ev_tally4(int, int, int, int, double,
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double *, double *, double *, double *, double *, double *);
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void ev_tally_list(int, int *, double, double *);
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void v_tally2(int, int, double, double *);
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void v_tally_tensor(int, int, int, int,
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double, double, double, double, double, double);
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void virial_fdotr_compute();
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inline int sbmask(int j) {
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return j >> SBBITS & 3;
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}
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};
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}
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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: Too many total bits for bitmapped lookup table
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Table size specified via pair_modify command is too large. Note that
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a value of N generates a 2^N size table.
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E: Cannot have both pair_modify shift and tail set to yes
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These 2 options are contradictory.
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E: Cannot use pair tail corrections with 2d simulations
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The correction factors are only currently defined for 3d systems.
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W: Using pair tail corrections with nonperiodic system
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This is probably a bogus thing to do, since tail corrections are
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computed by integrating the density of a periodic system out to
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infinity.
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E: All pair coeffs are not set
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All pair coefficients must be set in the data file or by the
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pair_coeff command before running a simulation.
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E: Pair style does not support pair_write
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The pair style does not have a single() function, so it can
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not be invoked by pair write.
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E: Invalid atom types in pair_write command
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Atom types must range from 1 to Ntypes inclusive.
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E: Invalid style in pair_write command
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Self-explanatory. Check the input script.
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E: Invalid cutoffs in pair_write command
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Inner cutoff must be larger than 0.0 and less than outer cutoff.
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E: Cannot open pair_write file
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The specified output file for pair energies and forces cannot be
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opened. Check that the path and name are correct.
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E: Bitmapped lookup tables require int/float be same size
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Cannot use pair tables on this machine, because of word sizes. Use
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the pair_modify command with table 0 instead.
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W: Table inner cutoff >= outer cutoff
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You specified an inner cutoff for a Coulombic table that is longer
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than the global cutoff. Probably not what you wanted.
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E: Too many exponent bits for lookup table
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Table size specified via pair_modify command does not work with your
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machine's floating point representation.
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E: Too many mantissa bits for lookup table
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Table size specified via pair_modify command does not work with your
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machine's floating point representation.
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E: Too few bits for lookup table
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Table size specified via pair_modify command does not work with your
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machine's floating point representation.
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*/
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