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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"
42 #include "gromacs/math/vectypes.h"
43 #include "gromacs/pbcutil/ishift.h"
44 #include "gromacs/pbcutil/mshift.h"
45 #include "gromacs/pbcutil/pbc.h"
57 static void upd_vir(rvec vir, real dvx, real dvy, real dvz)
64 void calc_vir(int nxf, rvec x[], rvec f[], tensor vir,
65 gmx_bool bScrewPBC, matrix box)
68 double dvxx = 0, dvxy = 0, dvxz = 0, dvyx = 0, dvyy = 0, dvyz = 0, dvzx = 0, dvzy = 0, dvzz = 0;
70 for (i = 0; (i < nxf); i++)
72 dvxx += x[i][XX]*f[i][XX];
73 dvxy += x[i][XX]*f[i][YY];
74 dvxz += x[i][XX]*f[i][ZZ];
76 dvyx += x[i][YY]*f[i][XX];
77 dvyy += x[i][YY]*f[i][YY];
78 dvyz += x[i][YY]*f[i][ZZ];
80 dvzx += x[i][ZZ]*f[i][XX];
81 dvzy += x[i][ZZ]*f[i][YY];
82 dvzz += x[i][ZZ]*f[i][ZZ];
87 /* We should correct all odd x-shifts, but the range of isx is -2 to 2 */
88 if (isx == 1 || isx == -1)
90 dvyy += box[YY][YY]*f[i][YY];
91 dvyz += box[YY][YY]*f[i][ZZ];
93 dvzy += box[ZZ][ZZ]*f[i][YY];
94 dvzz += box[ZZ][ZZ]*f[i][ZZ];
99 upd_vir(vir[XX], dvxx, dvxy, dvxz);
100 upd_vir(vir[YY], dvyx, dvyy, dvyz);
101 upd_vir(vir[ZZ], dvzx, dvzy, dvzz);
105 static void lo_fcv(int i0, int i1,
106 real x[], real f[], tensor vir,
107 int is[], real box[], gmx_bool bTriclinic)
109 int i, i3, tx, ty, tz;
111 real dvxx = 0, dvxy = 0, dvxz = 0, dvyx = 0, dvyy = 0, dvyz = 0, dvzx = 0, dvzy = 0, dvzz = 0;
115 for (i = i0; (i < i1); i++)
122 xx = x[i3+XX]-tx*box[XXXX]-ty*box[YYXX]-tz*box[ZZXX];
127 yy = x[i3+YY]-ty*box[YYYY]-tz*box[ZZYY];
132 zz = x[i3+ZZ]-tz*box[ZZZZ];
140 for (i = i0; (i < i1); i++)
147 xx = x[i3+XX]-tx*box[XXXX];
152 yy = x[i3+YY]-ty*box[YYYY];
157 zz = x[i3+ZZ]-tz*box[ZZZZ];
164 upd_vir(vir[XX], dvxx, dvxy, dvxz);
165 upd_vir(vir[YY], dvyx, dvyy, dvyz);
166 upd_vir(vir[ZZ], dvzx, dvzy, dvzz);
169 static void lo_fcv2(int i0, int i1,
170 rvec x[], rvec f[], tensor vir,
171 ivec is[], matrix box, gmx_bool bTriclinic)
173 int i, gg, tx, ty, tz;
175 real dvxx = 0, dvxy = 0, dvxz = 0, dvyx = 0, dvyy = 0, dvyz = 0, dvzx = 0, dvzy = 0, dvzz = 0;
179 for (i = i0, gg = 0; (i < i1); i++, gg++)
185 xx = x[i][XX]-tx*box[XX][XX]-ty*box[YY][XX]-tz*box[ZZ][XX];
190 yy = x[i][YY]-ty*box[YY][YY]-tz*box[ZZ][YY];
195 zz = x[i][ZZ]-tz*box[ZZ][ZZ];
203 for (i = i0, gg = 0; (i < i1); i++, gg++)
209 xx = x[i][XX]-tx*box[XX][XX];
214 yy = x[i][YY]-ty*box[YY][YY];
219 zz = x[i][ZZ]-tz*box[ZZ][ZZ];
226 upd_vir(vir[XX], dvxx, dvxy, dvxz);
227 upd_vir(vir[YY], dvyx, dvyy, dvyz);
228 upd_vir(vir[ZZ], dvzx, dvzy, dvzz);
231 void f_calc_vir(int i0, int i1, rvec x[], rvec f[], tensor vir,
232 t_graph *g, matrix box)
236 if (g && (g->nnodes > 0))
238 /* Calculate virial for bonded forces only when they belong to
241 start = max(i0, g->at_start);
242 end = min(i1, g->at_end);
244 lo_fcv2(start, end, x, f, vir, g->ishift, box, TRICLINIC(box));
246 lo_fcv(start, end, x[0], f[0], vir, g->ishift[0], box[0], TRICLINIC(box));
249 /* If not all atoms are bonded, calculate their virial contribution
250 * anyway, without shifting back their coordinates.
251 * Note the nifty pointer arithmetic...
255 calc_vir(start-i0, x + i0, f + i0, vir, FALSE, box);
259 calc_vir(i1-end, x + end, f + end, vir, FALSE, box);
264 calc_vir(i1-i0, x + i0, f + i0, vir, FALSE, box);