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root/freemol/branches/sync4pymol12/src/mengine/src/ksolv.c
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# Line 17 | Line 17
17      double *shct,*asolv,*rsolv,*vsolv,*gpol,*rborn;
18      } solvent;
19  
20 EXTERN int *skip;
20  
21   int find_bond(int,int);
22   void born(void);
# Line 280 | Line 279
279      cc = 4.80298*4.80298*14.39418;
280      if (solvent.type == STILL)
281      {
283        for (i=1; i <= natom; i++)
284          skip[i] = 0;
282          p5inv = 1.0/solvent.p5;
283          pip5 = PI*solvent.p5;
284          for (i=1; i <= natom; i++)
# Line 292 | Line 289
289                 yi = atom[i].y;
290                 zi = atom[i].z;
291                 gpi = solvent.gpol[i];
292 <               skip[i] = i;
296 <               for (k=0; k < MAXIAT; k++)
297 <               {
298 <                  if (atom[i].iat[k] != 0 && atom[i].bo[k] != 9)
299 <                    skip[atom[i].iat[k]] = i;
300 <               }
301 <               for(k=0; k < attached.n13[i]; k++)
302 <                  skip[attached.i13[k][i]] = i;
292 >               skip[i][i] = i;
293                 for (k = 1; k <= natom; k++)
294                 {
295 <                  if (skip[k] != i && atom[k].mmx_type != 20)
295 >                  if (skip[i][k] != i && atom[k].mmx_type != 20)
296                    {
297                      xr = atom[k].x - xi;
298                      yr = atom[k].y - yi;

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