| 43 |
|
|
| 44 |
|
if (minim_values.iprint) |
| 45 |
|
{ |
| 46 |
< |
fprintf(pcmoutfile,"\nWilson Out of Plane Bending Terms\n"); |
| 47 |
< |
fprintf(pcmoutfile," At1 At2 At3 At4 Angle Oopconst Eoop\n"); |
| 46 |
> |
fprintf(pcmlogfile,"\nWilson Out of Plane Bending Terms\n"); |
| 47 |
> |
fprintf(pcmlogfile," At1 At2 At3 At4 Angle Oopconst Eoop\n"); |
| 48 |
|
} |
| 49 |
|
|
| 50 |
|
for (i=0; i < angles.nang; i++) |
| 110 |
|
atom[ic].energy += e; |
| 111 |
|
atom[id].energy += e; |
| 112 |
|
if (minim_values.iprint) |
| 113 |
< |
fprintf(pcmoutfile,"Oop: %-4d- %-4d- %-4d- %-4d %-8.3f %-8.3f = %-8.4f\n",ia,ib,ic,id, |
| 113 |
> |
fprintf(pcmlogfile,"Oop: %-4d- %-4d- %-4d- %-4d %-8.3f %-8.3f = %-8.4f\n",ia,ib,ic,id, |
| 114 |
|
angle, angles.copb[i],e); |
| 115 |
|
} |
| 116 |
|
|
