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38 /* This file is completely threadsafe - keep it that way! */
45 #include "gromacs/linearalgebra/nrjac.h"
46 #include "gromacs/math/functions.h"
47 #include "gromacs/math/vec.h"
48 #include "gromacs/topology/topology.h"
49 #include "gromacs/utility/smalloc.h"
54 static void m_op(matrix mat, rvec x)
59 for (m = 0; (m < DIM); m++)
61 xp[m] = mat[m][XX] * x[XX] + mat[m][YY] * x[YY] + mat[m][ZZ] * x[ZZ];
63 fprintf(stderr, "x %8.3f %8.3f %8.3f\n", x[XX], x[YY], x[ZZ]);
64 fprintf(stderr, "xp %8.3f %8.3f %8.3f\n", xp[XX], xp[YY], xp[ZZ]);
65 fprintf(stderr, "fac %8.3f %8.3f %8.3f\n", xp[XX] / x[XX], xp[YY] / x[YY], xp[ZZ] / x[ZZ]);
68 static void ptrans(char* s, real** inten, real d[], real e[])
72 for (m = 1; (m < NDIM); m++)
77 n = x * x + y * y + z * z;
78 fprintf(stderr, "%8s %8.3f %8.3f %8.3f, norm:%8.3f, d:%8.3f, e:%8.3f\n", s, x, y, z, std::sqrt(n), d[m], e[m]);
80 fprintf(stderr, "\n");
83 void t_trans(matrix trans, real d[], real** ev)
87 for (j = 0; (j < DIM); j++)
93 fprintf(stderr, "d[%d]=%g\n", j, d[j + 1]);
98 void principal_comp(int n, const int index[], t_atom atom[], rvec x[], matrix trans, rvec d)
100 int i, j, ai, m, nrot;
102 double **inten, dd[NDIM], tvec[NDIM], **ev;
110 for (i = 0; (i < NDIM); i++)
112 snew(inten[i], NDIM);
120 for (i = 0; (i < NDIM); i++)
122 for (m = 0; (m < NDIM); m++)
127 for (i = 0; (i < n); i++)
134 inten[0][0] += mm * (gmx::square(ry) + gmx::square(rz));
135 inten[1][1] += mm * (gmx::square(rx) + gmx::square(rz));
136 inten[2][2] += mm * (gmx::square(rx) + gmx::square(ry));
137 inten[1][0] -= mm * (ry * rx);
138 inten[2][0] -= mm * (rx * rz);
139 inten[2][1] -= mm * (rz * ry);
141 inten[0][1] = inten[1][0];
142 inten[0][2] = inten[2][0];
143 inten[1][2] = inten[2][1];
145 ptrans("initial", inten, dd, e);
148 for (i = 0; (i < DIM); i++)
150 for (m = 0; (m < DIM); m++)
152 trans[i][m] = inten[i][m];
156 /* Call numerical recipe routines */
157 jacobi(inten, 3, dd, ev, &nrot);
159 ptrans("jacobi", ev, dd, e);
162 /* Sort eigenvalues in ascending order */
164 if (std::abs(dd[(i) + 1]) < std::abs(dd[i])) \
167 for (j = 0; (j < NDIM); j++) \
169 tvec[j] = ev[j][i]; \
171 dd[i] = dd[(i) + 1]; \
172 for (j = 0; (j < NDIM); j++) \
174 ev[j][i] = ev[j][(i) + 1]; \
176 dd[(i) + 1] = temp; \
177 for (j = 0; (j < NDIM); j++) \
179 ev[j][(i) + 1] = tvec[j]; \
186 ptrans("swap", ev, dd, e);
187 t_trans(trans, dd, ev);
190 for (i = 0; (i < DIM); i++)
193 for (m = 0; (m < DIM); m++)
195 trans[i][m] = ev[m][i];
199 for (i = 0; (i < NDIM); i++)
208 void rotate_atoms(int gnx, const int* index, rvec x[], matrix trans)
213 for (i = 0; (i < gnx); i++)
215 ii = index ? index[i] : i;
219 x[ii][XX] = trans[XX][XX] * xt + trans[XX][YY] * yt + trans[XX][ZZ] * zt;
220 x[ii][YY] = trans[YY][XX] * xt + trans[YY][YY] * yt + trans[YY][ZZ] * zt;
221 x[ii][ZZ] = trans[ZZ][XX] * xt + trans[ZZ][YY] * yt + trans[ZZ][ZZ] * zt;
225 real calc_xcm(const rvec x[], int gnx, const int* index, const t_atom* atom, rvec xcm, gmx_bool bQ)
232 for (i = 0; (i < gnx); i++)
234 ii = index ? index[i] : i;
239 m0 = std::abs(atom[ii].q);
251 for (m = 0; (m < DIM); m++)
253 xcm[m] += m0 * x[ii][m];
256 for (m = 0; (m < DIM); m++)
264 real sub_xcm(rvec x[], int gnx, const int* index, const t_atom atom[], rvec xcm, gmx_bool bQ)
269 tm = calc_xcm(x, gnx, index, atom, xcm, bQ);
270 for (i = 0; (i < gnx); i++)
272 ii = index ? index[i] : i;
273 rvec_dec(x[ii], xcm);
278 void add_xcm(rvec x[], int gnx, const int* index, rvec xcm)
282 for (i = 0; (i < gnx); i++)
284 ii = index ? index[i] : i;
285 rvec_inc(x[ii], xcm);
289 void orient_princ(const t_atoms* atoms, int isize, const int* index, int natoms, rvec x[], rvec* v, rvec d)
295 calc_xcm(x, isize, index, atoms->atom, xcm, FALSE);
296 for (i = 0; i < natoms; i++)
300 principal_comp(isize, index, atoms->atom, x, trans, prcomp);
303 copy_rvec(prcomp, d);
306 /* Check whether this trans matrix mirrors the molecule */
309 for (m = 0; (m < DIM); m++)
311 trans[ZZ][m] = -trans[ZZ][m];
314 rotate_atoms(natoms, nullptr, x, trans);
317 rotate_atoms(natoms, nullptr, v, trans);
320 for (i = 0; i < natoms; i++)