| 42 |
|
thermalTime = 0.0; |
| 43 |
|
currentTime = 0.0; |
| 44 |
|
rCut = 0.0; |
| 45 |
< |
ecr = 0.0; |
| 46 |
< |
est = 0.0; |
| 45 |
> |
rSw = 0.0; |
| 46 |
|
|
| 47 |
|
haveRcut = 0; |
| 48 |
< |
haveEcr = 0; |
| 48 |
> |
haveRsw = 0; |
| 49 |
|
boxIsInit = 0; |
| 50 |
|
|
| 51 |
|
resetTime = 1e99; |
| 62 |
|
useReactionField = 0; |
| 63 |
|
useGB = 0; |
| 64 |
|
useEAM = 0; |
| 66 |
– |
useMolecularCutoffs = 0; |
| 65 |
|
|
| 66 |
|
excludes = Exclude::Instance(); |
| 67 |
|
|
| 478 |
|
|
| 479 |
|
haveRcut = 1; |
| 480 |
|
rCut = theRcut; |
| 481 |
+ |
rList = rCut + 1.0; |
| 482 |
|
|
| 483 |
< |
( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0; |
| 485 |
< |
|
| 486 |
< |
notifyFortranCutOffs( &rCut, &rList, &ecr, &est ); |
| 483 |
> |
notifyFortranCutOffs( &rCut, &rSw, &rList ); |
| 484 |
|
} |
| 485 |
|
|
| 486 |
< |
void SimInfo::setDefaultEcr( double theEcr ){ |
| 486 |
> |
void SimInfo::setDefaultRcut( double theRcut, double theRsw ){ |
| 487 |
|
|
| 488 |
< |
haveEcr = 1; |
| 489 |
< |
ecr = theEcr; |
| 493 |
< |
|
| 494 |
< |
( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0; |
| 495 |
< |
|
| 496 |
< |
notifyFortranCutOffs( &rCut, &rList, &ecr, &est ); |
| 497 |
< |
} |
| 498 |
< |
|
| 499 |
< |
void SimInfo::setDefaultEcr( double theEcr, double theEst ){ |
| 500 |
< |
|
| 501 |
< |
est = theEst; |
| 502 |
< |
setDefaultEcr( theEcr ); |
| 488 |
> |
rSw = theRsw; |
| 489 |
> |
setDefaultRcut( theRcut ); |
| 490 |
|
} |
| 491 |
|
|
| 492 |
|
|
| 498 |
|
|
| 499 |
|
if( rCut > maxCutoff ){ |
| 500 |
|
sprintf( painCave.errMsg, |
| 501 |
< |
"LJrcut is too large for the current periodic box.\n" |
| 502 |
< |
"\tCurrent Value of LJrcut = %G at time %G\n " |
| 501 |
> |
"cutoffRadius is too large for the current periodic box.\n" |
| 502 |
> |
"\tCurrent Value of cutoffRadius = %G at time %G\n " |
| 503 |
|
"\tThis is larger than half of at least one of the\n" |
| 504 |
|
"\tperiodic box vectors. Right now, the Box matrix is:\n" |
| 505 |
|
"\n" |
| 512 |
|
Hmat[2][0], Hmat[2][1], Hmat[2][2]); |
| 513 |
|
painCave.isFatal = 1; |
| 514 |
|
simError(); |
| 515 |
< |
} |
| 529 |
< |
|
| 530 |
< |
if( haveEcr ){ |
| 531 |
< |
if( ecr > maxCutoff ){ |
| 532 |
< |
sprintf( painCave.errMsg, |
| 533 |
< |
"electrostaticCutoffRadius is too large for the current\n" |
| 534 |
< |
"\tperiodic box.\n\n" |
| 535 |
< |
"\tCurrent Value of ECR = %G at time %G\n " |
| 536 |
< |
"\tThis is larger than half of at least one of the\n" |
| 537 |
< |
"\tperiodic box vectors. Right now, the Box matrix is:\n" |
| 538 |
< |
"\n" |
| 539 |
< |
"\t[ %G %G %G ]\n" |
| 540 |
< |
"\t[ %G %G %G ]\n" |
| 541 |
< |
"\t[ %G %G %G ]\n", |
| 542 |
< |
ecr, currentTime, |
| 543 |
< |
Hmat[0][0], Hmat[0][1], Hmat[0][2], |
| 544 |
< |
Hmat[1][0], Hmat[1][1], Hmat[1][2], |
| 545 |
< |
Hmat[2][0], Hmat[2][1], Hmat[2][2]); |
| 546 |
< |
painCave.isFatal = 1; |
| 547 |
< |
simError(); |
| 548 |
< |
} |
| 549 |
< |
} |
| 515 |
> |
} |
| 516 |
|
} else { |
| 517 |
|
// initialize this stuff before using it, OK? |
| 518 |
|
sprintf( painCave.errMsg, |
