1 /* ----------------------------------------------------------------------
2     This is the
3 
4     ██╗     ██╗ ██████╗  ██████╗  ██████╗ ██╗  ██╗████████╗███████╗
5     ██║     ██║██╔════╝ ██╔════╝ ██╔════╝ ██║  ██║╚══██╔══╝██╔════╝
6     ██║     ██║██║  ███╗██║  ███╗██║  ███╗███████║   ██║   ███████╗
7     ██║     ██║██║   ██║██║   ██║██║   ██║██╔══██║   ██║   ╚════██║
8     ███████╗██║╚██████╔╝╚██████╔╝╚██████╔╝██║  ██║   ██║   ███████║
9     ╚══════╝╚═╝ ╚═════╝  ╚═════╝  ╚═════╝ ╚═╝  ╚═╝   ╚═╝   ╚══════╝®
10 
11     DEM simulation engine, released by
12     DCS Computing Gmbh, Linz, Austria
13     http://www.dcs-computing.com, office@dcs-computing.com
14 
15     LIGGGHTS® is part of CFDEM®project:
16     http://www.liggghts.com | http://www.cfdem.com
17 
18     Core developer and main author:
19     Christoph Kloss, christoph.kloss@dcs-computing.com
20 
21     LIGGGHTS® is open-source, distributed under the terms of the GNU Public
22     License, version 2 or later. It is distributed in the hope that it will
23     be useful, but WITHOUT ANY WARRANTY; without even the implied warranty
24     of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. You should have
25     received a copy of the GNU General Public License along with LIGGGHTS®.
26     If not, see http://www.gnu.org/licenses . See also top-level README
27     and LICENSE files.
28 
29     LIGGGHTS® and CFDEM® are registered trade marks of DCS Computing GmbH,
30     the producer of the LIGGGHTS® software and the CFDEM®coupling software
31     See http://www.cfdem.com/terms-trademark-policy for details.
32 
33 -------------------------------------------------------------------------
34     Contributing author and copyright for this file:
35     This file is from LAMMPS
36     LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
37     http://lammps.sandia.gov, Sandia National Laboratories
38     Steve Plimpton, sjplimp@sandia.gov
39 
40     Copyright (2003) Sandia Corporation.  Under the terms of Contract
41     DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
42     certain rights in this software.  This software is distributed under
43     the GNU General Public License.
44 ------------------------------------------------------------------------- */
45 
46 #include <stdlib.h>
47 #include <string.h>
48 #include "ctype.h"
49 #include "pair_hybrid_overlay.h"
50 #include "atom.h"
51 #include "force.h"
52 #include "neighbor.h"
53 #include "neigh_request.h"
54 #include "error.h"
55 
56 using namespace LAMMPS_NS;
57 
58 /* ---------------------------------------------------------------------- */
59 
PairHybridOverlay(LAMMPS * lmp)60 PairHybridOverlay::PairHybridOverlay(LAMMPS *lmp) : PairHybrid(lmp) {}
61 
62 /* ----------------------------------------------------------------------
63    set coeffs for one or more type pairs
64 ------------------------------------------------------------------------- */
65 
coeff(int narg,char ** arg)66 void PairHybridOverlay::coeff(int narg, char **arg)
67 {
68   if (narg < 3) error->all(FLERR,"Incorrect args for pair coefficients");
69   if (!allocated) allocate();
70 
71   int ilo,ihi,jlo,jhi;
72   force->bounds(arg[0],atom->ntypes,ilo,ihi);
73   force->bounds(arg[1],atom->ntypes,jlo,jhi);
74 
75   // 3rd arg = pair sub-style name
76   // 4th arg = pair sub-style index if name used multiple times
77   // allow for "none" as valid sub-style name
78 
79   int multflag = 0;
80   int m;
81 
82   for (m = 0; m < nstyles; m++) {
83     multflag = 0;
84     if (strcmp(arg[2],keywords[m]) == 0) {
85       if (multiple[m]) {
86         multflag = 1;
87         if (narg < 4) error->all(FLERR,"Incorrect args for pair coefficients");
88         if (!isdigit(arg[3][0]))
89           error->all(FLERR,"Incorrect args for pair coefficients");
90         int index = force->inumeric(FLERR,arg[3]);
91         if (index == multiple[m]) break;
92         else continue;
93       } else break;
94     }
95   }
96 
97   int none = 0;
98   if (m == nstyles) {
99     if (strcmp(arg[2],"none") == 0) none = 1;
100     else error->all(FLERR,"Pair coeff for hybrid has invalid style");
101   }
102 
103   // move 1st/2nd args to 2nd/3rd args
104   // if multflag: move 1st/2nd args to 3rd/4th args
105   // just copy ptrs, since arg[] points into original input line
106 
107   arg[2+multflag] = arg[1];
108   arg[1+multflag] = arg[0];
109 
110   // invoke sub-style coeff() starting with 1st remaining arg
111 
112   if (!none) styles[m]->coeff(narg-1-multflag,&arg[1+multflag]);
113 
114   // set setflag and which type pairs map to which sub-style
115   // if sub-style is none: set hybrid subflag, wipe out map
116   // else: set hybrid setflag & map only if substyle setflag is set
117   //       if sub-style is new for type pair, add as multiple mapping
118   //       if sub-style exists for type pair, don't add, just update coeffs
119 
120   int count = 0;
121   for (int i = ilo; i <= ihi; i++) {
122     for (int j = MAX(jlo,i); j <= jhi; j++) {
123       if (none) {
124         setflag[i][j] = 1;
125         nmap[i][j] = 0;
126         count++;
127       } else if (styles[m]->setflag[i][j]) {
128         int k;
129         for (k = 0; k < nmap[i][j]; k++)
130           if (map[i][j][k] == m) break;
131         if (k == nmap[i][j]) map[i][j][nmap[i][j]++] = m;
132         setflag[i][j] = 1;
133         count++;
134       }
135     }
136   }
137 
138   if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
139 }
140 
141 /* ----------------------------------------------------------------------
142    combine sub-style neigh list requests and create new ones if needed
143 ------------------------------------------------------------------------- */
144 
modify_requests()145 void PairHybridOverlay::modify_requests()
146 {
147   int i,j;
148   NeighRequest *irq,*jrq;
149 
150   // loop over pair requests only
151   // if a previous list is same kind with same skip attributes
152   // then make this one a copy list of that one
153   // works whether both lists are no-skip or yes-skip
154   // will not point a list at a copy list, but at copy list's parent
155 
156   for (i = 0; i < neighbor->nrequest; i++) {
157     if (!neighbor->requests[i]->pair) continue;
158 
159     irq = neighbor->requests[i];
160     for (j = 0; j < i; j++) {
161       if (!neighbor->requests[j]->pair) continue;
162       jrq = neighbor->requests[j];
163       if (irq->same_kind(jrq) && irq->same_skip(jrq)) {
164         irq->copy = 1;
165         irq->otherlist = j;
166         break;
167       }
168     }
169   }
170 
171   // perform same operations on skip lists as pair style = hybrid
172 
173   PairHybrid::modify_requests();
174 }
175