| 33 |
|
*eimptors = 0.0; |
| 34 |
|
if (minim_values.iprint) |
| 35 |
|
{ |
| 36 |
< |
printf("\nAmber Torsion Terms\n"); |
| 37 |
< |
printf(" At1 At2 At3 At4 Types Angle V1 V2 V3 Etor\n"); |
| 36 |
> |
fprintf(pcmlogfile,"\nAmber Torsion Terms\n"); |
| 37 |
> |
fprintf(pcmlogfile," At1 At2 At3 At4 Types Angle V1 V2 V3 Etor\n"); |
| 38 |
|
} |
| 39 |
|
|
| 40 |
|
for (i = 0; i < nimptors; i++) |
| 93 |
|
*eimptors += e; |
| 94 |
|
if(minim_values.iprint) |
| 95 |
|
{ |
| 96 |
< |
printf("ImpTor: (%-3d)- (%-3d)- (%-3d)- (%-3d) %d %d %d %d %8.3f %-8.3f %-8.3f %-8.3f = %-8.4f\n", |
| 96 |
> |
fprintf(pcmlogfile,"ImpTor: (%-3d)- (%-3d)- (%-3d)- (%-3d) %d %d %d %d %8.3f %-8.3f %-8.3f %-8.3f = %-8.4f\n", |
| 97 |
|
ia,ib,ic,id, type[ia], type[ib],type[ic],type[id], radian*acos(cosine),v1,v2,v3,e); |
| 98 |
|
} |
| 99 |
|
} |
