pair.h
147842df01ablammm-devel

pair.h
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			/* ----------------------------------------------------------------------
			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 BondQuartic;
			friend class DihedralCharmm;
			friend class FixGPU;

			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 single_enable; // 1 if single() routine exists
			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 tail_flag; // pair_modify flag for LJ tail correction
			double etail,ptail; // energy/pressure tail corrections
			double etail_ij,ptail_ij;

			int nextra; // # of extra quantities pair style calculates
			double *pvector; // vector of extra pair 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;

			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 **);

			// 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 &) {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 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(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) {}

			protected:
			int allocated; // 0/1 = whether arrays are allocated

			// pair_modify settings
			int offset_flag,mix_flag; // flags for offset and mixing
			int ncoultablebits; // size of Coulomb table
			double tabinner; // inner cutoff for Coulomb table

			// custom data type for accessing Coulomb tables

			typedef union {int i; float f;} union_int_float_t;

			double THIRD;

			int evflag; // energy,virial settings
			int eflag_either,eflag_global,eflag_atom;
			int vflag_either,vflag_global,vflag_atom;
			int vflag_fdotr;
			int maxeatom,maxvatom;

			void ev_setup(int, int);
			void ev_tally(int, int, int, int, double, double, double,
			double, double, double);
			void ev_tally_full(int, double, double, double, double, double, double);
			void ev_tally_xyz(int, int, int, int, double, double,
			double, double, double, double, double, double);
			void ev_tally_xyz_full(int, double, double,
			double, double, double, double, double, double);
			void ev_tally3(int, int, int, double, double,
			double , double , double , double );
			void ev_tally4(int, int, int, int, double,
			double , double , double , double , double , double );
			void ev_tally_list(int, int , double, double );
			void v_tally2(int, int, 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 v_tally_tensor(int, int, int, int,
			double, double, double, double, double, double);
			void virial_fdotr_compute();

			inline int sbmask(int j) {
			return j >> SBBITS & 3;
			}
			};

			}

			#endif

lammps/src/pair.h147842df01ablammm-devel

pair.hView Options

lammps/src/pair.h
147842df01ablammm-devel

pair.h
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