| 45 |
|
void get_tag(char *,char *); |
| 46 |
|
static void mopaco(int start_atom,int end_atom); |
| 47 |
|
void get_molecule_memory(int); |
| 48 |
< |
void get_rings(int natom,int **iat,long int *flags); |
| 48 |
> |
void get_rings(int natom,long int *flags,int *atomnum,int **iat,int **bo); |
| 49 |
|
double get_dipole_moment(void); |
| 50 |
|
double get_total_energy(void); |
| 51 |
|
char *get_structure_title(void); |
| 469 |
|
job_control.scale = 0.0; |
| 470 |
|
} else if (strcmp(tab[0][0],"NORMAL") == 0) |
| 471 |
|
{ |
| 472 |
< |
if(tab[0][1]) |
| 473 |
< |
units.dielec = atof(tab[0][1]); |
| 474 |
< |
else |
| 475 |
< |
units.dielec = 1.0F; |
| 472 |
> |
if(tab[0][1]) |
| 473 |
> |
units.dielec = atof(tab[0][1]); |
| 474 |
> |
else |
| 475 |
> |
units.dielec = 1.0F; |
| 476 |
|
} else if (strcmp(tab[0][0],"SCALED") == 0) |
| 477 |
|
{ |
| 478 |
|
job_control.use_charge = TRUE; |
| 479 |
< |
if(tab[0][2]) |
| 480 |
< |
job_control.scale = atof(tab[0][2]); |
| 481 |
< |
else |
| 482 |
< |
job_control.scale = 1.0F; |
| 479 |
> |
if(tab[0][2]) |
| 480 |
> |
job_control.scale = atof(tab[0][2]); |
| 481 |
> |
else |
| 482 |
> |
job_control.scale = 1.0F; |
| 483 |
|
} else if (strcmp(tab[0][0],"GBSA") == 0) |
| 484 |
|
{ |
| 485 |
|
job_control.use_gbsa = TRUE; |
| 486 |
|
solvent.type = 1; // STILL |
| 487 |
< |
if(tab[0][3]) |
| 488 |
< |
solvent.EPSin = atof(tab[0][3]); |
| 489 |
< |
else |
| 490 |
< |
solvent.EPSin = 1.0F; |
| 491 |
< |
if(tab[0][4]) |
| 492 |
< |
solvent.EPSsolv = atof(tab[0][4]); |
| 493 |
< |
else |
| 494 |
< |
solvent.EPSsolv = 78.30F; |
| 487 |
> |
if(tab[0][3]) |
| 488 |
> |
solvent.EPSin = atof(tab[0][3]); |
| 489 |
> |
else |
| 490 |
> |
solvent.EPSin = 1.0F; |
| 491 |
> |
if(tab[0][4]) |
| 492 |
> |
solvent.EPSsolv = atof(tab[0][4]); |
| 493 |
> |
else |
| 494 |
> |
solvent.EPSsolv = 78.30F; |
| 495 |
|
} |
| 496 |
|
} |
| 497 |
|
} |
| 500 |
|
// if (has_aromatic) |
| 501 |
|
// need to deal with aromatic bonds |
| 502 |
|
L_DONE: |
| 503 |
< |
get_rings(natom,atom.iat,atom.flags); |
| 503 |
> |
get_rings(natom,atom.flags,atom.atomnum,atom.iat,atom.bo); |
| 504 |
|
quick_type(); |
| 505 |
|
if (has_Aromatic) |
| 506 |
|
{ |
