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37 /* This file is completely threadsafe - keep it that way! */
40 #include "gromacs/legacyheaders/force.h"
41 #include "gromacs/legacyheaders/macros.h"
43 #include "gromacs/math/vectypes.h"
44 #include "gromacs/pbcutil/ishift.h"
45 #include "gromacs/pbcutil/mshift.h"
46 #include "gromacs/pbcutil/pbc.h"
58 static void upd_vir(rvec vir, real dvx, real dvy, real dvz)
65 void calc_vir(int nxf, rvec x[], rvec f[], tensor vir,
66 gmx_bool bScrewPBC, matrix box)
69 double dvxx = 0, dvxy = 0, dvxz = 0, dvyx = 0, dvyy = 0, dvyz = 0, dvzx = 0, dvzy = 0, dvzz = 0;
71 for (i = 0; (i < nxf); i++)
73 dvxx += x[i][XX]*f[i][XX];
74 dvxy += x[i][XX]*f[i][YY];
75 dvxz += x[i][XX]*f[i][ZZ];
77 dvyx += x[i][YY]*f[i][XX];
78 dvyy += x[i][YY]*f[i][YY];
79 dvyz += x[i][YY]*f[i][ZZ];
81 dvzx += x[i][ZZ]*f[i][XX];
82 dvzy += x[i][ZZ]*f[i][YY];
83 dvzz += x[i][ZZ]*f[i][ZZ];
88 /* We should correct all odd x-shifts, but the range of isx is -2 to 2 */
89 if (isx == 1 || isx == -1)
91 dvyy += box[YY][YY]*f[i][YY];
92 dvyz += box[YY][YY]*f[i][ZZ];
94 dvzy += box[ZZ][ZZ]*f[i][YY];
95 dvzz += box[ZZ][ZZ]*f[i][ZZ];
100 upd_vir(vir[XX], dvxx, dvxy, dvxz);
101 upd_vir(vir[YY], dvyx, dvyy, dvyz);
102 upd_vir(vir[ZZ], dvzx, dvzy, dvzz);
106 static void lo_fcv(int i0, int i1,
107 real x[], real f[], tensor vir,
108 int is[], real box[], gmx_bool bTriclinic)
110 int i, i3, tx, ty, tz;
112 real dvxx = 0, dvxy = 0, dvxz = 0, dvyx = 0, dvyy = 0, dvyz = 0, dvzx = 0, dvzy = 0, dvzz = 0;
116 for (i = i0; (i < i1); i++)
123 xx = x[i3+XX]-tx*box[XXXX]-ty*box[YYXX]-tz*box[ZZXX];
128 yy = x[i3+YY]-ty*box[YYYY]-tz*box[ZZYY];
133 zz = x[i3+ZZ]-tz*box[ZZZZ];
141 for (i = i0; (i < i1); i++)
148 xx = x[i3+XX]-tx*box[XXXX];
153 yy = x[i3+YY]-ty*box[YYYY];
158 zz = x[i3+ZZ]-tz*box[ZZZZ];
165 upd_vir(vir[XX], dvxx, dvxy, dvxz);
166 upd_vir(vir[YY], dvyx, dvyy, dvyz);
167 upd_vir(vir[ZZ], dvzx, dvzy, dvzz);
170 static void lo_fcv2(int i0, int i1,
171 rvec x[], rvec f[], tensor vir,
172 ivec is[], matrix box, gmx_bool bTriclinic)
174 int i, gg, tx, ty, tz;
176 real dvxx = 0, dvxy = 0, dvxz = 0, dvyx = 0, dvyy = 0, dvyz = 0, dvzx = 0, dvzy = 0, dvzz = 0;
180 for (i = i0, gg = 0; (i < i1); i++, gg++)
186 xx = x[i][XX]-tx*box[XX][XX]-ty*box[YY][XX]-tz*box[ZZ][XX];
191 yy = x[i][YY]-ty*box[YY][YY]-tz*box[ZZ][YY];
196 zz = x[i][ZZ]-tz*box[ZZ][ZZ];
204 for (i = i0, gg = 0; (i < i1); i++, gg++)
210 xx = x[i][XX]-tx*box[XX][XX];
215 yy = x[i][YY]-ty*box[YY][YY];
220 zz = x[i][ZZ]-tz*box[ZZ][ZZ];
227 upd_vir(vir[XX], dvxx, dvxy, dvxz);
228 upd_vir(vir[YY], dvyx, dvyy, dvyz);
229 upd_vir(vir[ZZ], dvzx, dvzy, dvzz);
232 void f_calc_vir(int i0, int i1, rvec x[], rvec f[], tensor vir,
233 t_graph *g, matrix box)
237 if (g && (g->nnodes > 0))
239 /* Calculate virial for bonded forces only when they belong to
242 start = max(i0, g->at_start);
243 end = min(i1, g->at_end);
245 lo_fcv2(start, end, x, f, vir, g->ishift, box, TRICLINIC(box));
247 lo_fcv(start, end, x[0], f[0], vir, g->ishift[0], box[0], TRICLINIC(box));
250 /* If not all atoms are bonded, calculate their virial contribution
251 * anyway, without shifting back their coordinates.
252 * Note the nifty pointer arithmetic...
256 calc_vir(start-i0, x + i0, f + i0, vir, FALSE, box);
260 calc_vir(i1-end, x + end, f + end, vir, FALSE, box);
265 calc_vir(i1-i0, x + i0, f + i0, vir, FALSE, box);