| 63 |
|
useReactionField = 0; |
| 64 |
|
useGB = 0; |
| 65 |
|
useEAM = 0; |
| 66 |
+ |
useMolecularCutoffs = 0; |
| 67 |
|
|
| 68 |
|
excludes = Exclude::Instance(); |
| 69 |
|
|
| 349 |
|
// entire system: |
| 350 |
|
|
| 351 |
|
ndf = ndf - 3 - nZconstraints; |
| 351 |
– |
|
| 352 |
– |
std::cerr << "ndf = " << ndf; |
| 352 |
|
|
| 353 |
|
return ndf; |
| 354 |
|
} |
| 437 |
|
//fInfo.SIM_uses_RF = 0; |
| 438 |
|
fInfo.SIM_uses_GB = useGB; |
| 439 |
|
fInfo.SIM_uses_EAM = useEAM; |
| 440 |
+ |
fInfo.SIM_uses_molecular_cutoffs = useMolecularCutoffs; |
| 441 |
|
|
| 442 |
|
n_exclude = excludes->getSize(); |
| 443 |
|
excl = excludes->getFortranArray(); |
| 512 |
|
"\tCurrent Value of LJrcut = %G at time %G\n " |
| 513 |
|
"\tThis is larger than half of at least one of the\n" |
| 514 |
|
"\tperiodic box vectors. Right now, the Box matrix is:\n" |
| 515 |
< |
"\n, %G" |
| 515 |
> |
"\n" |
| 516 |
|
"\t[ %G %G %G ]\n" |
| 517 |
|
"\t[ %G %G %G ]\n" |
| 518 |
|
"\t[ %G %G %G ]\n", |
| 519 |
< |
rCut, currentTime, maxCutoff, |
| 519 |
> |
rCut, currentTime, |
| 520 |
|
Hmat[0][0], Hmat[0][1], Hmat[0][2], |
| 521 |
|
Hmat[1][0], Hmat[1][1], Hmat[1][2], |
| 522 |
|
Hmat[2][0], Hmat[2][1], Hmat[2][2]); |
