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