| 234 |
|
dipolemom.xdipole = 0.0; |
| 235 |
|
dipolemom.ydipole = 0.0; |
| 236 |
|
dipolemom.zdipole = 0.0; |
| 237 |
< |
if (pot.use_charge || pot.use_bufcharge || use_gast_chrg) charge_dipole(); |
| 238 |
< |
if (pot.use_dipole && !use_gast_chrg) dipole_dipole(); |
| 237 |
> |
if (pot.use_charge || pot.use_bufcharge) charge_dipole(); |
| 238 |
> |
if (pot.use_dipole) dipole_dipole(); |
| 239 |
|
dipolemom.total = sqrt(dipolemom.xdipole*dipolemom.xdipole + |
| 240 |
|
dipolemom.ydipole*dipolemom.ydipole + |
| 241 |
|
dipolemom.zdipole*dipolemom.zdipole); |
| 353 |
|
if (pot.use_strbnd) kstrbnd(); |
| 354 |
|
|
| 355 |
|
if (pot.use_buck || pot.use_hal || pot.use_lj) kvdw(); |
| 356 |
< |
if ((pot.use_charge || pot.use_bufcharge || pot.use_ewald) && !use_external_chrg && !use_gast_chrg) kcharge(); |
| 356 |
> |
if ((pot.use_charge || pot.use_bufcharge || pot.use_ewald)) kcharge(); |
| 357 |
|
|
| 358 |
|
if (Missing_constants == TRUE) |
| 359 |
|
{ |
| 400 |
|
energies.eimptors = 0.0; |
| 401 |
|
energies.eurey = 0.0; |
| 402 |
|
energies.esolv = 0.0; |
| 403 |
+ |
energies.egeom =0.0; |
| 404 |
|
|
| 405 |
|
virial.virx = 0.0; |
| 406 |
|
virial.viry = 0.0; |
| 426 |
|
deriv.deimprop[i][j] = 0.0; |
| 427 |
|
deriv.dehb[i][j] = 0.0; |
| 428 |
|
deriv.desolv[i][j] = 0.0; |
| 429 |
+ |
deriv.degeom[i][j] = 0.0; |
| 430 |
|
} |
| 431 |
|
} |
| 432 |
|
|
| 439 |
|
// mmff |
| 440 |
|
if (pot.use_hal) ehal1(); |
| 441 |
|
if (pot.use_bufcharge) ebufcharge1(); |
| 442 |
+ |
|
| 443 |
+ |
if (pot.use_geom) egeom1(); |
| 444 |
|
|
| 445 |
|
energies.total = energies.estr + energies.ebend + energies.etor + energies.estrbnd + energies.e14+ |
| 446 |
|
energies.evdw + energies.eu + energies.ehbond + energies.eangang + energies.estrtor + |
| 447 |
< |
energies.eimprop + energies.eimptors + energies.eopb + energies.eurey + energies.esolv; |
| 447 |
> |
energies.eimprop + energies.eimptors + energies.eopb + energies.eurey + energies.esolv + energies.egeom; |
| 448 |
|
for (i=1; i <= natom; i++) |
| 449 |
|
{ |
| 450 |
|
for (j=0; j < 3; j++) |
| 452 |
|
deriv.d1[i][j] = deriv.deb[i][j] + deriv.dea[i][j] + deriv.deaa[i][j] + |
| 453 |
|
deriv.destb[i][j] + deriv.detor[i][j] + deriv.deopb[i][j] + deriv.dehb[i][j] + |
| 454 |
|
deriv.destor[i][j] + deriv.deqq[i][j] + deriv.devdw[i][j] + deriv.de14[i][j] + |
| 455 |
< |
deriv.deimprop[i][j] + deriv.deub[i][j] + deriv.desolv[i][j]; |
| 455 |
> |
deriv.deimprop[i][j] + deriv.deub[i][j] + deriv.desolv[i][j] + deriv.degeom[i][j]; |
| 456 |
|
|
| 457 |
|
} |
| 458 |
|
} |
| 480 |
|
energies.eopb = 0.0; |
| 481 |
|
energies.eurey = 0.0; |
| 482 |
|
energies.esolv = 0.0; |
| 483 |
+ |
energies.egeom = 0.0; |
| 484 |
|
|
| 485 |
|
for (i=1; i <= natom; i++) |
| 486 |
|
atom[i].energy = 0.0; |
| 493 |
|
// mmff |
| 494 |
|
if (pot.use_hal) ehal(); |
| 495 |
|
if (pot.use_bufcharge) ebufcharge(); |
| 496 |
+ |
|
| 497 |
+ |
if (pot.use_geom) egeom(); |
| 498 |
|
|
| 499 |
|
energies.total = energies.estr + energies.ebend + energies.etor + energies.estrbnd |
| 500 |
|
+ energies.evdw + energies.e14 + energies.ehbond + energies.eu + energies.eangang + |
| 501 |
< |
energies.estrtor + energies.eimprop + energies.eimptors + energies.eopb + energies.eurey + energies.esolv; |
| 501 |
> |
energies.estrtor + energies.eimprop + energies.eimptors + energies.eopb + energies.eurey + energies.esolv + energies.egeom; |
| 502 |
|
etot = energies.total; |
| 503 |
|
return (etot); |
| 504 |
|
} |
| 524 |
|
energies.eopb = 0.0; |
| 525 |
|
energies.eurey = 0.0; |
| 526 |
|
energies.esolv = 0.0; |
| 527 |
+ |
energies.egeom = 0.0; |
| 528 |
|
|
| 529 |
|
for (i=1; i <= natom; i++) |
| 530 |
|
atom[i].energy = 0.0; |
| 538 |
|
if (pot.use_hal) ehal(); |
| 539 |
|
if (pot.use_bufcharge) ebufcharge(); |
| 540 |
|
|
| 541 |
+ |
if (pot.use_geom) egeom(); |
| 542 |
+ |
|
| 543 |
|
energies.total = energies.estr + energies.ebend + energies.etor + energies.estrbnd |
| 544 |
|
+ energies.evdw + energies.e14 + energies.ehbond + energies.eu + energies.eangang + |
| 545 |
< |
energies.estrtor + energies.eimprop + energies.eimptors + energies.eopb + energies.eurey + energies.esolv; |
| 545 |
> |
energies.estrtor + energies.eimprop + energies.eimptors + energies.eopb + energies.eurey + energies.esolv + energies.egeom; |
| 546 |
|
etot = energies.total; |
| 547 |
|
|
| 548 |
|
return (etot); |
| 624 |
|
} |
| 625 |
|
if (cbonds.nbnd > MAXCBND) |
| 626 |
|
{ |
| 627 |
< |
fprintf(pcmoutfile,"Error - Too many coordinated bonds!\nProgram will now quit.\n"); |
| 627 |
> |
fprintf(pcmlogfile,"Error - Too many coordinated bonds!\nProgram will now quit.\n"); |
| 628 |
|
exit(0); |
| 629 |
|
} |
| 630 |
|
} |
| 664 |
|
bonds_ff.nbnd++; |
| 665 |
|
if (bonds_ff.nbnd > MAXBND) |
| 666 |
|
{ |
| 667 |
< |
fprintf(pcmoutfile,"Error - Too many bonds!\nProgram will now quit.\n"); |
| 667 |
> |
fprintf(pcmlogfile,"Error - Too many bonds!\nProgram will now quit.\n"); |
| 668 |
|
exit(0); |
| 669 |
|
} |
| 670 |
|
} |
