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npair.h
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Mon, May 6, 10:25

npair.h
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/* -*- 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_NPAIR_H
#define LMP_NPAIR_H
#include "pointers.h"
namespace LAMMPS_NS {
class NPair : protected Pointers {
public:
int istyle; // 1-N index into pairnames
class NBin *nb; // ptr to NBin instance I depend on
class NStencil *ns; // ptr to NStencil instance I depend on
bigint last_build; // last timestep build performed
double cutoff_custom; // cutoff set by requestor
NPair(class LAMMPS *);
virtual ~NPair();
void post_constructor(class NeighRequest *);
virtual void copy_neighbor_info();
void build_setup();
virtual void build(class NeighList *) = 0;
protected:
double **mycutneighsq; // per-type cutoffs when user specified
// data from Neighbor class
int includegroup;
int exclude;
double skin;
double **cutneighsq;
double **cutneighghostsq;
double cut_inner_sq;
double cut_middle_sq;
double cut_middle_inside_sq;
double *bboxlo,*bboxhi;
// exclusion data from Neighbor class
int nex_type; // # of entries in type exclusion list
int *ex1_type,*ex2_type; // pairs of types to exclude
int **ex_type; // 2d array of excluded type pairs
int nex_group; // # of entries in group exclusion list
int *ex1_group,*ex2_group; // pairs of group #'s to exclude
int *ex1_bit,*ex2_bit; // pairs of group bits to exclude
int nex_mol; // # of entries in molecule exclusion list
int *ex_mol_bit; // molecule group bits to exclude
int *ex_mol_group; // molecule group #'s to exclude
int *ex_mol_intra; // 0 = exclude if in 2 molecules (inter)
// 1 = exclude if in same molecule (intra)
// special data from Neighbor class
int *special_flag;
// data from NBin class
int nbinx,nbiny,nbinz;
int mbins;
int mbinx,mbiny,mbinz;
int mbinxlo,mbinylo,mbinzlo;
double bininvx,bininvy,bininvz;
int *atom2bin,*bins;
int *binhead;
// data from NStencil class
int nstencil;
int *stencil;
int **stencilxyz;
int *nstencil_multi;
int **stencil_multi;
double **distsq_multi;
// data common to all NPair variants
int molecular;
// methods for all NPair variants
virtual void copy_bin_info();
virtual void copy_stencil_info();
int exclusion(int, int, int,
int, int *, tagint *) const; // test for pair exclusion
int coord2bin(double *); // mapping atom coord to a bin
int coord2bin(double *, int &, int &, int&); // ditto
// find_special: determine if atom j is in special list of atom i
// if it is not, return 0
// if it is and special flag is 0 (both coeffs are 0.0), return -1
// if it is and special flag is 1 (both coeffs are 1.0), return 0
// if it is and special flag is 2 (otherwise), return 1,2,3
// for which level of neighbor it is (and which coeff it maps to)
inline int find_special(const tagint *list, const int *nspecial,
const tagint tag) const {
const int n1 = nspecial[0];
const int n2 = nspecial[1];
const int n3 = nspecial[2];
for (int i = 0; i < n3; i++) {
if (list[i] == tag) {
if (i < n1) {
if (special_flag[1] == 0) return -1;
else if (special_flag[1] == 1) return 0;
else return 1;
} else if (i < n2) {
if (special_flag[2] == 0) return -1;
else if (special_flag[2] == 1) return 0;
else return 2;
} else {
if (special_flag[3] == 0) return -1;
else if (special_flag[3] == 1) return 0;
else return 3;
}
}
}
return 0;
};
};
}
#endif
/* ERROR/WARNING messages:
*/

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