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47 #include "mtop_util.h"
48 #include "gmx_omp_nthreads.h"
50 #define ALMOST_ZERO 1e-30
52 t_mdatoms *init_mdatoms(FILE *fp,gmx_mtop_t *mtop,gmx_bool bFreeEnergy)
58 gmx_mtop_atomloop_all_t aloop;
63 md->nenergrp = mtop->groups.grps[egcENER].nr;
68 aloop = gmx_mtop_atomloop_all_init(mtop);
69 while(gmx_mtop_atomloop_all_next(aloop,&a,&atom)) {
70 if (ggrpnr(&mtop->groups,egcVCM,a) > 0)
73 if (bFreeEnergy && PERTURBED(*atom)) {
75 if (atom->mB != atom->m)
77 if (atom->qB != atom->q)
78 md->nChargePerturbed++;
88 if (bFreeEnergy && fp)
90 "There are %d atoms and %d charges for free energy perturbation\n",
91 md->nPerturbed,md->nChargePerturbed);
93 md->bOrires = gmx_mtop_ftype_count(mtop,F_ORIRES);
98 void atoms2md(gmx_mtop_t *mtop,t_inputrec *ir,
99 int nindex,int *index,
100 int start,int homenr,
103 gmx_mtop_atomlookup_t alook;
106 gmx_groups_t *groups;
107 gmx_molblock_t *molblock;
111 groups = &mtop->groups;
113 molblock = mtop->molblock;
115 /* Index==NULL indicates particle decomposition,
116 * unless we have an empty DD node, so also check for homenr and start.
117 * This should be signaled properly with an extra parameter or nindex==-1.
119 if (index == NULL && (homenr > 0 || start > 0)) {
120 md->nr = mtop->natoms;
125 if (md->nr > md->nalloc) {
126 md->nalloc = over_alloc_dd(md->nr);
128 if (md->nMassPerturbed) {
129 srenew(md->massA,md->nalloc);
130 srenew(md->massB,md->nalloc);
132 srenew(md->massT,md->nalloc);
133 srenew(md->invmass,md->nalloc);
134 srenew(md->chargeA,md->nalloc);
135 if (md->nPerturbed) {
136 srenew(md->chargeB,md->nalloc);
138 srenew(md->typeA,md->nalloc);
139 if (md->nPerturbed) {
140 srenew(md->typeB,md->nalloc);
142 srenew(md->ptype,md->nalloc);
143 if (opts->ngtc > 1) {
144 srenew(md->cTC,md->nalloc);
145 /* We always copy cTC with domain decomposition */
147 srenew(md->cENER,md->nalloc);
149 srenew(md->cACC,md->nalloc);
152 opts->nFreeze[0][XX] || opts->nFreeze[0][YY] || opts->nFreeze[0][ZZ]))
153 srenew(md->cFREEZE,md->nalloc);
155 srenew(md->cVCM,md->nalloc);
157 srenew(md->cORF,md->nalloc);
159 srenew(md->bPerturbed,md->nalloc);
161 /* Note that these user t_mdatoms array pointers are NULL
162 * when there is only one group present.
163 * Therefore, when adding code, the user should use something like:
164 * gprnrU1 = (md->cU1==NULL ? 0 : md->cU1[localatindex])
166 if (mtop->groups.grpnr[egcUser1] != NULL)
167 srenew(md->cU1,md->nalloc);
168 if (mtop->groups.grpnr[egcUser2] != NULL)
169 srenew(md->cU2,md->nalloc);
172 srenew(md->bQM,md->nalloc);
174 srenew(md->wf,md->nalloc);
175 srenew(md->tf_table_index,md->nalloc);
181 alook = gmx_mtop_atomlookup_init(mtop);
183 #pragma omp parallel for num_threads(gmx_omp_nthreads_get(emntDefault)) schedule(static)
184 for(i=0; i<md->nr; i++) {
194 gmx_mtop_atomnr_to_atom(alook,ag,&atom);
197 md->cFREEZE[i] = ggrpnr(groups,egcFREEZE,ag);
199 if (EI_ENERGY_MINIMIZATION(ir->eI))
201 /* Displacement is proportional to F, masses used for constraints */
205 else if (ir->eI == eiBD)
207 /* With BD the physical masses are irrelevant.
208 * To keep the code simple we use most of the normal MD code path
209 * for BD. Thus for constraining the masses should be proportional
210 * to the friction coefficient. We set the absolute value such that
211 * m/2<(dx/dt)^2> = m/2*2kT/fric*dt = kT/2 => m=fric*dt/2
212 * Then if we set the (meaningless) velocity to v=dx/dt, we get the
213 * correct kinetic energy and temperature using the usual code path.
214 * Thus with BD v*dt will give the displacement and the reported
215 * temperature can signal bad integration (too large time step).
219 mA = 0.5*ir->bd_fric*ir->delta_t;
220 mB = 0.5*ir->bd_fric*ir->delta_t;
224 /* The friction coefficient is mass/tau_t */
225 fac = ir->delta_t/opts->tau_t[md->cTC ? groups->grpnr[egcTC][ag] : 0];
226 mA = 0.5*atom->m*fac;
227 mB = 0.5*atom->mB*fac;
235 if (md->nMassPerturbed) {
242 } else if (md->cFREEZE) {
244 if (opts->nFreeze[g][XX] && opts->nFreeze[g][YY] && opts->nFreeze[g][ZZ])
245 /* Set the mass of completely frozen particles to ALMOST_ZERO iso 0
246 * to avoid div by zero in lincs or shake.
247 * Note that constraints can still move a partially frozen particle.
249 md->invmass[i] = ALMOST_ZERO;
251 md->invmass[i] = 1.0/mA;
253 md->invmass[i] = 1.0/mA;
255 md->chargeA[i] = atom->q;
256 md->typeA[i] = atom->type;
257 if (md->nPerturbed) {
258 md->chargeB[i] = atom->qB;
259 md->typeB[i] = atom->typeB;
260 md->bPerturbed[i] = PERTURBED(*atom);
262 md->ptype[i] = atom->ptype;
264 md->cTC[i] = groups->grpnr[egcTC][ag];
266 (groups->grpnr[egcENER] ? groups->grpnr[egcENER][ag] : 0);
268 md->cACC[i] = groups->grpnr[egcACC][ag];
270 md->cVCM[i] = groups->grpnr[egcVCM][ag];
272 md->cORF[i] = groups->grpnr[egcORFIT][ag];
275 md->cU1[i] = groups->grpnr[egcUser1][ag];
277 md->cU2[i] = groups->grpnr[egcUser2][ag];
280 if (groups->grpnr[egcQMMM] == 0 ||
281 groups->grpnr[egcQMMM][ag] < groups->grps[egcQMMM].nr-1) {
287 /* Initialize AdResS weighting functions to adressw */
290 /* if no tf table groups specified, use default table */
291 md->tf_table_index[i] = DEFAULT_TF_TABLE;
292 if (ir->adress->n_tf_grps > 0){
293 /* if tf table groups specified, tf is only applied to thoose energy groups*/
294 md->tf_table_index[i] = NO_TF_TABLE;
295 /* check wether atom is in one of the relevant energy groups and assign a table index */
296 for (g=0; g<ir->adress->n_tf_grps; g++){
297 if (md->cENER[i] == ir->adress->tf_table_index[g]){
298 md->tf_table_index[i] = g;
305 gmx_mtop_atomlookup_destroy(alook);
312 void update_mdatoms(t_mdatoms *md,real lambda)
319 if (md->nMassPerturbed) {
320 for(al=0; (al<end); al++) {
321 if (md->bPerturbed[al]) {
322 md->massT[al] = L1*md->massA[al]+ lambda*md->massB[al];
323 if (md->invmass[al] > 1.1*ALMOST_ZERO)
324 md->invmass[al] = 1.0/md->massT[al];
327 md->tmass = L1*md->tmassA + lambda*md->tmassB;
329 md->tmass = md->tmassA;