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44 #include "gromacs/utility/smalloc.h"
45 #include "gromacs/utility/fatalerror.h"
47 static gmx_bool ip_pert(int ftype, const t_iparams *ip)
52 if (NRFPB(ftype) == 0)
65 bPert = (ip->harmonic.rA != ip->harmonic.rB ||
66 ip->harmonic.krA != ip->harmonic.krB);
69 bPert = (ip->morse.b0A != ip->morse.b0B ||
70 ip->morse.cbA != ip->morse.cbB ||
71 ip->morse.betaA != ip->morse.betaB);
74 bPert = (ip->restraint.lowA != ip->restraint.lowB ||
75 ip->restraint.up1A != ip->restraint.up1B ||
76 ip->restraint.up2A != ip->restraint.up2B ||
77 ip->restraint.kA != ip->restraint.kB);
80 bPert = (ip->u_b.thetaA != ip->u_b.thetaB ||
81 ip->u_b.kthetaA != ip->u_b.kthetaB ||
82 ip->u_b.r13A != ip->u_b.r13B ||
83 ip->u_b.kUBA != ip->u_b.kUBB);
89 bPert = (ip->pdihs.phiA != ip->pdihs.phiB ||
90 ip->pdihs.cpA != ip->pdihs.cpB);
94 for (i = 0; i < NR_RBDIHS; i++)
96 if (ip->rbdihs.rbcA[i] != ip->rbdihs.rbcB[i])
106 bPert = (ip->tab.kA != ip->tab.kB);
110 for (i = 0; i < DIM; i++)
112 if (ip->posres.pos0A[i] != ip->posres.pos0B[i] ||
113 ip->posres.fcA[i] != ip->posres.fcB[i])
120 bPert = ((ip->dihres.phiA != ip->dihres.phiB) ||
121 (ip->dihres.dphiA != ip->dihres.dphiB) ||
122 (ip->dihres.kfacA != ip->dihres.kfacB));
125 bPert = (ip->lj14.c6A != ip->lj14.c6B ||
126 ip->lj14.c12A != ip->lj14.c12B);
135 gmx_fatal(FARGS, "Function type %s does not support currentely free energy calculations",
136 interaction_function[ftype].longname);
139 gmx_fatal(FARGS, "Function type %s not implemented in ip_pert",
140 interaction_function[ftype].longname);
146 static gmx_bool ip_q_pert(int ftype, const t_iatom *ia,
147 const t_iparams *ip, const real *qA, const real *qB)
149 /* 1-4 interactions do not have the charges stored in the iparams list,
150 * so we need a separate check for those.
152 return (ip_pert(ftype, ip+ia[0]) ||
153 (ftype == F_LJ14 && (qA[ia[1]] != qB[ia[1]] ||
154 qA[ia[2]] != qB[ia[2]])));
157 gmx_bool gmx_mtop_bondeds_free_energy(const gmx_mtop_t *mtop)
159 const gmx_ffparams_t *ffparams;
167 ffparams = &mtop->ffparams;
169 /* Loop over all the function types and compare the A/B parameters */
171 for (i = 0; i < ffparams->ntypes; i++)
173 ftype = ffparams->functype[i];
174 if (interaction_function[ftype].flags & IF_BOND)
176 if (ip_pert(ftype, &ffparams->iparams[i]))
183 /* Check perturbed charges for 1-4 interactions */
184 for (mb = 0; mb < mtop->nmolblock; mb++)
186 atom = mtop->moltype[mtop->molblock[mb].type].atoms.atom;
187 il = &mtop->moltype[mtop->molblock[mb].type].ilist[F_LJ14];
189 for (i = 0; i < il->nr; i += 3)
191 if (atom[ia[i+1]].q != atom[ia[i+1]].qB ||
192 atom[ia[i+2]].q != atom[ia[i+2]].qB)
202 void gmx_sort_ilist_fe(t_idef *idef, const real *qA, const real *qB)
204 int ftype, nral, i, ic, ib, a;
220 iparams = idef->iparams;
222 for (ftype = 0; ftype < F_NRE; ftype++)
224 if (interaction_function[ftype].flags & IF_BOND)
226 ilist = &idef->il[ftype];
227 iatoms = ilist->iatoms;
232 while (i < ilist->nr)
234 /* Check if this interaction is perturbed */
235 if (ip_q_pert(ftype, iatoms+i, iparams, qA, qB))
237 /* Copy to the perturbed buffer */
238 if (ib + 1 + nral > iabuf_nalloc)
240 iabuf_nalloc = over_alloc_large(ib+1+nral);
241 srenew(iabuf, iabuf_nalloc);
243 for (a = 0; a < 1+nral; a++)
245 iabuf[ib++] = iatoms[i++];
251 for (a = 0; a < 1+nral; a++)
253 iatoms[ic++] = iatoms[i++];
257 /* Now we now the number of non-perturbed interactions */
258 ilist->nr_nonperturbed = ic;
260 /* Copy the buffer with perturbed interactions to the ilist */
261 for (a = 0; a < ib; a++)
263 iatoms[ic++] = iabuf[a];
268 fprintf(debug, "%s non-pert %d pert %d\n",
269 interaction_function[ftype].longname,
270 ilist->nr_nonperturbed,
271 ilist->nr-ilist->nr_nonperturbed);
278 idef->ilsort = ilsortFE_SORTED;