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root/freemol/branches/sync4pymol12/src/mengine/src/estrbnd.c
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# Line 14 | Line 14
14          float ksb1[MAXANG],ksb2[MAXANG];
15          } strbnd;
16  
17 EXTERN struct t_units {
18        double bndunit, cbnd, qbnd;
19        double angunit, cang, qang, pang, sang, aaunit;
20        double stbnunit, ureyunit, torsunit, storunit, v14scale;
21        double aterm, bterm, cterm, dielec, chgscale;
22        } units;
17   EXTERN struct t_minim_values {
18          int iprint, ndc, nconst;
19          float dielc;
# Line 37 | Line 31
31        energies.estrbnd = 0;
32        if (minim_values.iprint && strbnd.nstrbnd > 0)
33        {
34 <          fprintf(pcmoutfile,"\nStretch-Bend Terms\n");
35 <          fprintf(pcmoutfile,"          At1     At2    At3      Angle     Anat   StbnCst1   StbnCst2  Estb\n");
34 >          fprintf(pcmlogfile,"\nStretch-Bend Terms\n");
35 >          fprintf(pcmlogfile,"          At1     At2    At3      Angle     Anat   StbnCst1   StbnCst2  Estb\n");
36        }
37        
38        for (i=0; i < strbnd.nstrbnd; i++)
# Line 90 | Line 84
84                 atom[ic].energy += e;
85  
86                 if (minim_values.iprint)
87 <                 fprintf(pcmoutfile,"StrBnd: %2s(%-3d)-%2s(%-3d)-%2s(%-3d) : %-8.3f %-8.3f %-8.3f %-8.3f = %-8.4f\n",
87 >                 fprintf(pcmlogfile,"StrBnd: %2s(%-3d)-%2s(%-3d)-%2s(%-3d) : %-8.3f %-8.3f %-8.3f %-8.3f = %-8.4f\n",
88                      atom[ia].name, ia,atom[ib].name, ib,atom[ic].name, ic,angle,angles.anat[ij],
89                      strbnd.ksb1[i],strbnd.ksb2[i], e);
90              }

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