src/gmxlib/topsort.c

   1 /* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-  */
   2
   3 /*
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  36
  37 #ifdef HAVE_CONFIG_H
  38 #include <config.h>
  39 #endif
  40
  41 #include "typedefs.h"
  42 #include "topsort.h"
  43 #include "smalloc.h"
  44 #include "gmx_fatal.h"
  45
  46 static gmx_bool ip_pert(int ftype,const t_iparams *ip)
  47 {
  48     gmx_bool bPert;
  49     int  i;
  50
  51     if (NRFPB(ftype) == 0)
  52     {
  53         return FALSE;
  54     }
  55
  56     switch (ftype)
  57     {
  58     case F_BONDS:
  59     case F_G96BONDS:
  60     case F_HARMONIC:
  61     case F_ANGLES:
  62     case F_G96ANGLES:
  63     case F_IDIHS:
  64     case F_PIDIHS:
  65         bPert = (ip->harmonic.rA  != ip->harmonic.rB ||
  66                  ip->harmonic.krA != ip->harmonic.krB);
  67         break;
  68     case F_RESTRBONDS:
  69         bPert = (ip->restraint.lowA  != ip->restraint.lowB ||
  70                  ip->restraint.up1A  != ip->restraint.up1B ||
  71                  ip->restraint.up2A  != ip->restraint.up2B ||
  72                  ip->restraint.kA    != ip->restraint.kB);
  73         break;
  74     case F_PDIHS:
  75     case F_ANGRES:
  76     case F_ANGRESZ:
  77         bPert = (ip->pdihs.phiA != ip->pdihs.phiB ||
  78                  ip->pdihs.cpA  != ip->pdihs.cpB);
  79         break;
  80     case F_RBDIHS:
  81         bPert = FALSE;
  82         for(i=0; i<NR_RBDIHS; i++)
  83         {
  84             if (ip->rbdihs.rbcA[i] != ip->rbdihs.rbcB[i])
  85             {
  86                 bPert = TRUE;
  87             }
  88         }
  89         break;
  90     case F_TABBONDS:
  91     case F_TABBONDSNC:
  92     case F_TABANGLES:
  93     case F_TABDIHS:
  94         bPert = (ip->tab.kA != ip->tab.kB);
  95         break;
  96     case F_POSRES:
  97         bPert = FALSE;
  98         for(i=0; i<DIM; i++)
  99         {
 100             if (ip->posres.pos0A[i] != ip->posres.pos0B[i] ||
 101                 ip->posres.fcA[i]   != ip->posres.fcB[i])
 102             {
 103                 bPert = TRUE;
 104             }
 105         }
 106         break;
 107     case F_LJ14:
 108         bPert = (ip->lj14.c6A  != ip->lj14.c6B ||
 109                  ip->lj14.c12A != ip->lj14.c12B);
 110         break;
 111     default:
 112         bPert = FALSE;
 113         gmx_fatal(FARGS,"Function type %s not implemented in ip_pert",
 114                   interaction_function[ftype].longname);
 115     }
 116
 117     return bPert;
 118 }
 119
 120 static gmx_bool ip_q_pert(int ftype,const t_iatom *ia,
 121                       const t_iparams *ip,const real *qA,const real *qB)
 122 {
 123     /* 1-4 interactions do not have the charges stored in the iparams list,
 124      * so we need a separate check for those.
 125      */
 126     return (ip_pert(ftype,ip+ia[0]) ||
 127             (ftype == F_LJ14 && (qA[ia[1]] != qB[ia[1]] ||
 128                                  qA[ia[2]] != qB[ia[2]])));
 129 }
 130
 131 gmx_bool gmx_mtop_bondeds_free_energy(const gmx_mtop_t *mtop)
 132 {
 133     const gmx_ffparams_t *ffparams;
 134     int  i,ftype;
 135     int  mb;
 136     t_atom  *atom;
 137     t_ilist *il;
 138     t_iatom *ia;
 139     gmx_bool bPert;
 140
 141     ffparams = &mtop->ffparams;
 142
 143     /* Loop over all the function types and compare the A/B parameters */
 144     bPert = FALSE;
 145     for(i=0; i<ffparams->ntypes; i++)
 146     {
 147         ftype = ffparams->functype[i];
 148         if (interaction_function[ftype].flags & IF_BOND)
 149         {
 150             if (ip_pert(ftype,&ffparams->iparams[i]))
 151             {
 152                 bPert = TRUE;
 153             }
 154         }
 155     }
 156
 157     /* Check perturbed charges for 1-4 interactions */
 158     for(mb=0; mb<mtop->nmolblock; mb++)
 159     {
 160         atom = mtop->moltype[mtop->molblock[mb].type].atoms.atom;
 161         il   = &mtop->moltype[mtop->molblock[mb].type].ilist[F_LJ14];
 162         ia   = il->iatoms;
 163         for(i=0; i<il->nr; i+=3)
 164         {
 165             if (atom[ia[i+1]].q != atom[ia[i+1]].qB ||
 166                 atom[ia[i+2]].q != atom[ia[i+2]].qB)
 167             {
 168                 bPert = TRUE;
 169             }
 170         }
 171     }
 172
 173     return (bPert ? ilsortFE_UNSORTED : ilsortNO_FE);
 174 }
 175
 176 void gmx_sort_ilist_fe(t_idef *idef,const real *qA,const real *qB)
 177 {
 178     int  ftype,nral,i,ic,ib,a;
 179     t_iparams *iparams;
 180     t_ilist *ilist;
 181     t_iatom *iatoms;
 182     gmx_bool bPert;
 183     t_iatom *iabuf;
 184     int  iabuf_nalloc;
 185
 186     if (qB == NULL)
 187     {
 188         qB = qA;
 189     }
 190
 191     iabuf_nalloc = 0;
 192     iabuf        = NULL;
 193
 194     iparams = idef->iparams;
 195
 196     for(ftype=0; ftype<F_NRE; ftype++)
 197     {
 198         if (interaction_function[ftype].flags & IF_BOND)
 199         {
 200             ilist = &idef->il[ftype];
 201             iatoms = ilist->iatoms;
 202             nral  = NRAL(ftype);
 203             ic = 0;
 204             ib = 0;
 205             i  = 0;
 206             while (i < ilist->nr)
 207             {
 208                 /* Check if this interaction is perturbed */
 209                 if (ip_q_pert(ftype,iatoms+i,iparams,qA,qB))
 210                 {
 211                     /* Copy to the perturbed buffer */
 212                     if (ib + 1 + nral > iabuf_nalloc)
 213                     {
 214                         iabuf_nalloc = over_alloc_large(ib+1+nral);
 215                         srenew(iabuf,iabuf_nalloc);
 216                     }
 217                     for(a=0; a<1+nral; a++)
 218                     {
 219                         iabuf[ib++] = iatoms[i++];
 220                     }
 221                 }
 222                 else
 223                 {
 224                     /* Copy in place */
 225                     for(a=0; a<1+nral; a++)
 226                     {
 227                         iatoms[ic++] = iatoms[i++];
 228                     }
 229                 }
 230             }
 231             /* Now we now the number of non-perturbed interactions */
 232             ilist->nr_nonperturbed = ic;
 233
 234             /* Copy the buffer with perturbed interactions to the ilist */
 235             for(a=0; a<ib; a++)
 236             {
 237                 iatoms[ic++] = iabuf[a];
 238             }
 239
 240             if (debug)
 241             {
 242                 fprintf(debug,"%s non-pert %d pert %d\n",
 243                         interaction_function[ftype].longname,
 244                         ilist->nr_nonperturbed,
 245                         ilist->nr-ilist->nr_nonperturbed);
 246             }
 247         }
 248     }
 249
 250     sfree(iabuf);
 251
 252     idef->ilsort = ilsortFE_SORTED;
 253 }