ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/freemol/branches/sync4pymol12/src/mengine/src/esolv.c
(Generate patch)
# Line 20 | Line 20
20      double *shct,*asolv,*rsolv,*vsolv,*gpol,*rborn;
21      } solvent;
22  
23 EXTERN int *skip;
24
23   void esolv(void);
24   void esolv1(void);
25   void born1(void);
# Line 223 | Line 221
221      cc = 4.80298*4.80298*14.39418;
222      if (solvent.type == STILL)
223      {
226        for (i=1; i <= natom; i++)
227          skip[i] = 0;
224          p5inv = 1.0/solvent.p5;
225          pip5 = PI*solvent.p5;
226          for (i=1; i <= natom; i++)
227          {
228            if (atom[i].mmx_type != 20)
229            {
230 +            skip[i][i] = i;
231              xi = atom[i].x;
232              yi = atom[i].y;
233              zi = atom[i].z;
234              gpi = 2.0*solvent.rborn[i]*solvent.rborn[i]/cc;
238            skip[i] = i;
239            for (k=0; k < MAXIAT; k++)
240            {
241               if (atom[i].iat[k] != 0 && atom[i].bo[k] != 9)
242                 skip[atom[i].iat[k]] = i;
243            }
244            for(k=0; k < attached.n13[i]; k++)
245               skip[attached.i13[k][i]] = i;
235              for (k = 1; k <= natom; k++)
236              {
237 <                if (skip[k] != i  && atom[k].mmx_type != 20)
237 >                if (skip[i][k] != i  && atom[k].mmx_type != 20)
238                  {
239                      xr = atom[k].x - xi;
240                      yr = atom[k].y - yi;

Diff Legend

Removed lines
+ Added lines
< Changed lines
> Changed lines