diff --git a/src/pair.h b/src/pair.h
index 0ef7d5339..ffc8af8b1 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -1,294 +1,294 @@
/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifndef LMP_PAIR_H
#define LMP_PAIR_H
#include "pointers.h"
namespace LAMMPS_NS {
class Pair : protected Pointers {
friend class AngleSDK;
friend class AngleSDKOMP;
friend class BondQuartic;
friend class BondQuarticOMP;
friend class DihedralCharmm;
friend class DihedralCharmmOMP;
friend class FixGPU;
friend class FixOMP;
friend class ThrOMP;
public:
double eng_vdwl,eng_coul; // accumulated energies
double virial[6]; // accumulated virial
double *eatom,**vatom; // accumulated per-atom energy/virial
double cutforce; // max cutoff for all atom pairs
double **cutsq; // cutoff sq for each atom pair
int **setflag; // 0/1 = whether each i,j has been set
int comm_forward; // size of forward communication (0 if none)
int comm_reverse; // size of reverse communication (0 if none)
int comm_reverse_off; // size of reverse comm even if newton off
int single_enable; // 1 if single() routine exists
int restartinfo; // 1 if pair style writes restart info
int respa_enable; // 1 if inner/middle/outer rRESPA routines
int one_coeff; // 1 if allows only one coeff * * call
int no_virial_fdotr_compute; // 1 if does not invoke virial_fdotr_compute()
int ghostneigh; // 1 if pair style needs neighbors of ghosts
double **cutghost; // cutoff for each ghost pair
int ewaldflag; // 1 if compatible with Ewald solver
int pppmflag; // 1 if compatible with PPPM solver
int msmflag; // 1 if compatible with MSM solver
int dispersionflag; // 1 if compatible with LJ/dispersion solver
int tip4pflag; // 1 if compatible with TIP4P solver
int tail_flag; // pair_modify flag for LJ tail correction
double etail,ptail; // energy/pressure tail corrections
double etail_ij,ptail_ij;
int evflag; // energy,virial settings
int eflag_either,eflag_global,eflag_atom;
int vflag_either,vflag_global,vflag_atom;
int ncoultablebits; // size of Coulomb table, accessed by KSpace
int ndisptablebits; // size of dispersion table
double tabinnersq;
double tabinnerdispsq;
double *rtable,*drtable,*ftable,*dftable,*ctable,*dctable;
double *etable,*detable,*ptable,*dptable,*vtable,*dvtable;
double *rdisptable, *drdisptable, *fdisptable, *dfdisptable;
double *edisptable, *dedisptable;
int ncoulshiftbits,ncoulmask;
int ndispshiftbits, ndispmask;
int nextra; // # of extra quantities pair style calculates
double *pvector; // vector of extra pair quantities
int single_extra; // number of extra single values calculated
double *svector; // vector of extra single quantities
class NeighList *list; // standard neighbor list used by most pairs
class NeighList *listhalf; // half list used by some pairs
class NeighList *listfull; // full list used by some pairs
class NeighList *listgranhistory; // granular history list used by some pairs
class NeighList *listinner; // rRESPA lists used by some pairs
class NeighList *listmiddle;
class NeighList *listouter;
unsigned int datamask;
unsigned int datamask_ext;
int compute_flag; // 0 if skip compute()
Pair(class LAMMPS *);
virtual ~Pair();
// top-level Pair methods
void init();
void reinit();
double mix_energy(double, double, double, double);
double mix_distance(double, double);
void write_file(int, char **);
void init_bitmap(double, double, int, int &, int &, int &, int &);
virtual void modify_params(int, char **);
void compute_dummy(int, int);
// need to be public, so can be called by pair_style reaxc
void v_tally(int, double *, double *);
void ev_tally(int, int, int, int, double, double, double,
double, double, double);
void ev_tally3(int, int, int, double, double,
double *, double *, double *, double *);
void v_tally3(int, int, int, double *, double *, double *, double *);
void v_tally4(int, int, int, int, double *, double *, double *,
double *, double *, double *);
void ev_tally_xyz(int, int, int, int, double, double,
double, double, double, double, double, double);
// general child-class methods
virtual void compute(int, int) = 0;
virtual void compute_inner() {}
virtual void compute_middle() {}
virtual void compute_outer(int, int) {}
virtual double single(int, int, int, int,
double, double, double,
double& fforce) {
fforce = 0.0;
return 0.0;
}
virtual void settings(int, char **) = 0;
virtual void coeff(int, char **) = 0;
virtual void init_style();
virtual void init_list(int, class NeighList *);
virtual double init_one(int, int) {return 0.0;}
virtual void init_tables(double, double *);
virtual void init_tables_disp(double);
virtual void free_tables();
virtual void free_disp_tables();
virtual void write_restart(FILE *) {}
virtual void read_restart(FILE *) {}
virtual void write_restart_settings(FILE *) {}
virtual void read_restart_settings(FILE *) {}
virtual int pack_comm(int, int *, double *, int, int *) {return 0;}
virtual void unpack_comm(int, int, double *) {}
virtual int pack_reverse_comm(int, int, double *) {return 0;}
virtual void unpack_reverse_comm(int, int *, double *) {}
virtual double memory_usage();
// specific child-class methods for certain Pair styles
virtual void *extract(const char *, int &) {return NULL;}
virtual void swap_eam(double *, double **) {}
virtual void reset_dt() {}
virtual void min_xf_pointers(int, double **, double **) {}
virtual void min_xf_get(int) {}
virtual void min_x_set(int) {}
virtual unsigned int data_mask() {return datamask;}
virtual unsigned int data_mask_ext() {return datamask_ext;}
protected:
enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // mixing options
int allocated; // 0/1 = whether arrays are allocated
int suffix_flag; // suffix compatibility flag
// pair_modify settings
int offset_flag,mix_flag; // flags for offset and mixing
double tabinner; // inner cutoff for Coulomb table
double tabinner_disp; // inner cutoff for dispersion table
// custom data type for accessing Coulomb tables
typedef union {int i; float f;} union_int_float_t;
double THIRD;
int vflag_fdotr;
int maxeatom,maxvatom;
virtual void ev_setup(int, int);
void ev_unset();
void ev_tally_full(int, double, double, double, double, double, double);
void ev_tally_xyz_full(int, double, double,
double, double, double, double, double, double);
void ev_tally4(int, int, int, int, double,
double *, double *, double *, double *, double *, double *);
void ev_tally_tip4p(int, int *, double *, double, double);
void v_tally2(int, int, double, double *);
void v_tally_tensor(int, int, int, int,
double, double, double, double, double, double);
void virial_fdotr_compute();
- inline int sbmask(int j) {
+ inline int sbmask(const int j) const {
return j >> SBBITS & 3;
}
};
}
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Too many total bits for bitmapped lookup table
Table size specified via pair_modify command is too large. Note that
a value of N generates a 2^N size table.
E: Cannot have both pair_modify shift and tail set to yes
These 2 options are contradictory.
E: Cannot use pair tail corrections with 2d simulations
The correction factors are only currently defined for 3d systems.
W: Using pair tail corrections with nonperiodic system
This is probably a bogus thing to do, since tail corrections are
computed by integrating the density of a periodic system out to
infinity.
E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
E: Pair style does not support pair_write
The pair style does not have a single() function, so it can
not be invoked by pair write.
E: Invalid atom types in pair_write command
Atom types must range from 1 to Ntypes inclusive.
E: Invalid style in pair_write command
Self-explanatory. Check the input script.
E: Invalid cutoffs in pair_write command
Inner cutoff must be larger than 0.0 and less than outer cutoff.
E: Cannot open pair_write file
The specified output file for pair energies and forces cannot be
opened. Check that the path and name are correct.
E: Bitmapped lookup tables require int/float be same size
Cannot use pair tables on this machine, because of word sizes. Use
the pair_modify command with table 0 instead.
W: Table inner cutoff >= outer cutoff
You specified an inner cutoff for a Coulombic table that is longer
than the global cutoff. Probably not what you wanted.
E: Too many exponent bits for lookup table
Table size specified via pair_modify command does not work with your
machine's floating point representation.
E: Too many mantissa bits for lookup table
Table size specified via pair_modify command does not work with your
machine's floating point representation.
E: Too few bits for lookup table
Table size specified via pair_modify command does not work with your
machine's floating point representation.
*/