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37 #include "pbcmethods.h"
42 #include "gromacs/pbcutil/pbc.h"
43 #include "gromacs/topology/topology.h"
44 #include "gromacs/utility/fatalerror.h"
45 #include "gromacs/utility/smalloc.h"
47 void calc_pbc_cluster(int ecenter, int nrefat, t_topology *top, int ePBC,
48 rvec x[], const int index[], matrix box)
50 int m, i, j, j0, j1, jj, ai, aj;
53 rvec dx, xtest, box_center;
54 int nmol, imol_center;
56 gmx_bool *bMol, *bTmp;
57 rvec *m_com, *m_shift;
64 calc_box_center(ecenter, box, box_center);
66 /* Initiate the pbc structure */
67 std::memset(&pbc, 0, sizeof(pbc));
68 set_pbc(&pbc, ePBC, box);
70 /* Convert atom index to molecular */
72 molind = top->mols.index;
78 snew(bTmp, top->atoms.nr);
80 for (i = 0; (i < nrefat); i++)
82 /* Mark all molecules in the index */
85 /* Binary search assuming the molecules are sorted */
90 if (ai < molind[j0+1])
94 else if (ai >= molind[j1])
101 if (ai < molind[jj+1])
113 /* Double check whether all atoms in all molecules that are marked are part
114 * of the cluster. Simultaneously compute the center of geometry.
116 min_dist2 = 10*gmx::square(trace(box));
119 for (i = 0; i < nmol; i++)
121 for (j = molind[i]; j < molind[i+1]; j++)
123 if (bMol[i] && !bTmp[j])
125 gmx_fatal(FARGS, "Molecule %d marked for clustering but not atom %d in it - check your index!", i+1, j+1);
127 else if (!bMol[i] && bTmp[j])
129 gmx_fatal(FARGS, "Atom %d marked for clustering but not molecule %d - this is an internal error...", j+1, i+1);
133 /* Make molecule whole, move 2nd and higher atom to same periodicity as 1st atom in molecule */
136 pbc_dx(&pbc, x[j], x[j-1], dx);
137 rvec_add(x[j-1], dx, x[j]);
139 /* Compute center of geometry of molecule - m_com[i] was zeroed when we did snew() on it! */
140 rvec_inc(m_com[i], x[j]);
145 /* Normalize center of geometry */
146 fac = 1.0/(molind[i+1]-molind[i]);
147 for (m = 0; (m < DIM); m++)
151 /* Determine which molecule is closest to the center of the box */
152 pbc_dx(&pbc, box_center, m_com[i], dx);
153 tmp_r2 = iprod(dx, dx);
155 if (tmp_r2 < min_dist2)
160 cluster[ncluster++] = i;
167 fprintf(stderr, "No molecules selected in the cluster\n");
170 else if (imol_center == -1)
172 fprintf(stderr, "No central molecules could be found\n");
177 added[nadded++] = imol_center;
178 bMol[imol_center] = FALSE;
180 while (nadded < ncluster)
182 /* Find min distance between cluster molecules and those remaining to be added */
183 min_dist2 = 10*gmx::square(trace(box));
186 /* Loop over added mols */
187 for (i = 0; i < nadded; i++)
190 /* Loop over all mols */
191 for (j = 0; j < ncluster; j++)
194 /* check those remaining to be added */
197 pbc_dx(&pbc, m_com[aj], m_com[ai], dx);
198 tmp_r2 = iprod(dx, dx);
199 if (tmp_r2 < min_dist2)
209 /* Add the best molecule */
210 added[nadded++] = jmin;
212 /* Calculate the shift from the ai molecule */
213 pbc_dx(&pbc, m_com[jmin], m_com[imin], dx);
214 rvec_add(m_com[imin], dx, xtest);
215 rvec_sub(xtest, m_com[jmin], m_shift[jmin]);
216 rvec_inc(m_com[jmin], m_shift[jmin]);
218 for (j = molind[jmin]; j < molind[jmin+1]; j++)
220 rvec_inc(x[j], m_shift[jmin]);
222 fprintf(stdout, "\rClustering iteration %d of %d...", nadded, ncluster);
232 fprintf(stdout, "\n");
235 void put_molecule_com_in_box(int unitcell_enum, int ecenter,
237 int natoms, t_atom atom[],
238 int ePBC, matrix box, rvec x[])
242 rvec com, shift, box_center;
247 calc_box_center(ecenter, box, box_center);
248 set_pbc(&pbc, ePBC, box);
251 gmx_fatal(FARGS, "There are no molecule descriptions. I need a .tpr file for this pbc option.");
253 for (i = 0; (i < mols->nr); i++)
258 for (j = mols->index[i]; (j < mols->index[i+1] && j < natoms); j++)
261 for (d = 0; d < DIM; d++)
267 /* calculate final COM */
268 svmul(1.0/mtot, com, com);
270 /* check if COM is outside box */
272 copy_rvec(com, newCom);
273 auto newComArrayRef = gmx::arrayRefFromArray(&newCom, 1);
274 switch (unitcell_enum)
277 put_atoms_in_box(ePBC, box, newComArrayRef);
280 put_atoms_in_triclinic_unitcell(ecenter, box, newComArrayRef);
283 put_atoms_in_compact_unitcell(ePBC, ecenter, box, newComArrayRef);
286 rvec_sub(newCom, com, shift);
287 if (norm2(shift) > 0)
291 fprintf(debug, "\nShifting position of molecule %d "
292 "by %8.3f %8.3f %8.3f\n", i+1,
293 shift[XX], shift[YY], shift[ZZ]);
295 for (j = mols->index[i]; (j < mols->index[i+1] && j < natoms); j++)
297 rvec_inc(x[j], shift);
303 void put_residue_com_in_box(int unitcell_enum, int ecenter,
304 int natoms, t_atom atom[],
305 int ePBC, matrix box, rvec x[])
307 int i, j, res_start, res_end;
311 rvec box_center, com, shift;
312 static const int NOTSET = -12347;
313 calc_box_center(ecenter, box, box_center);
319 for (i = 0; i < natoms+1; i++)
321 if (i == natoms || (presnr != atom[i].resind && presnr != NOTSET))
323 /* calculate final COM */
325 svmul(1.0/mtot, com, com);
327 /* check if COM is outside box */
329 copy_rvec(com, newCom);
330 auto newComArrayRef = gmx::arrayRefFromArray(&newCom, 1);
331 switch (unitcell_enum)
334 put_atoms_in_box(ePBC, box, newComArrayRef);
337 put_atoms_in_triclinic_unitcell(ecenter, box, newComArrayRef);
340 put_atoms_in_compact_unitcell(ePBC, ecenter, box, newComArrayRef);
343 rvec_sub(newCom, com, shift);
344 if (norm2(shift) != 0.0F)
348 fprintf(debug, "\nShifting position of residue %d (atoms %d-%d) "
349 "by %g,%g,%g\n", atom[res_start].resind+1,
350 res_start+1, res_end+1, shift[XX], shift[YY], shift[ZZ]);
352 for (j = res_start; j < res_end; j++)
354 rvec_inc(x[j], shift);
360 /* remember start of new residue */
367 for (d = 0; d < DIM; d++)
373 presnr = atom[i].resind;
378 void center_x(int ecenter, rvec x[], matrix box, int n, int nc, const int ci[])
381 rvec cmin, cmax, box_center, dx;
385 copy_rvec(x[ci[0]], cmin);
386 copy_rvec(x[ci[0]], cmax);
387 for (i = 0; i < nc; i++)
390 for (m = 0; m < DIM; m++)
392 if (x[ai][m] < cmin[m])
396 else if (x[ai][m] > cmax[m])
402 calc_box_center(ecenter, box, box_center);
403 for (m = 0; m < DIM; m++)
405 dx[m] = box_center[m]-(cmin[m]+cmax[m])*0.5;
408 for (i = 0; i < n; i++)