| 20 |
|
return ( x >= 0 ) ? floor( x + 0.5 ) : ceil( x - 0.5 ); |
| 21 |
|
} |
| 22 |
|
|
| 23 |
+ |
inline double min( double a, double b ){ |
| 24 |
+ |
return (a < b ) ? a : b; |
| 25 |
+ |
} |
| 26 |
|
|
| 27 |
|
SimInfo* currentInfo; |
| 28 |
|
|
| 55 |
|
usePBC = 0; |
| 56 |
|
useLJ = 0; |
| 57 |
|
useSticky = 0; |
| 58 |
< |
useDipole = 0; |
| 58 |
> |
useCharges = 0; |
| 59 |
> |
useDipoles = 0; |
| 60 |
|
useReactionField = 0; |
| 61 |
|
useGB = 0; |
| 62 |
|
useEAM = 0; |
| 180 |
|
|
| 181 |
|
if( orthoRhombic ){ |
| 182 |
|
sprintf( painCave.errMsg, |
| 183 |
< |
"Hmat is switching from Non-Orthorhombic to OrthoRhombic\n" |
| 184 |
< |
" If this is a bad thing, change the orthoBoxTolerance( currently %G ).\n", |
| 183 |
> |
"Hmat is switching from Non-Orthorhombic to Orthorhombic Box.\n" |
| 184 |
> |
"\tIf this is a bad thing, change the orthoBoxTolerance\n" |
| 185 |
> |
"\tvariable ( currently set to %G ).\n", |
| 186 |
|
orthoTolerance); |
| 187 |
|
simError(); |
| 188 |
|
} |
| 189 |
|
else { |
| 190 |
|
sprintf( painCave.errMsg, |
| 191 |
< |
"Hmat is switching from Orthorhombic to Non-OrthoRhombic\n" |
| 192 |
< |
" If this is a bad thing, change the orthoBoxTolerance( currently %G ).\n", |
| 191 |
> |
"Hmat is switching from Orthorhombic to Non-Orthorhombic Box.\n" |
| 192 |
> |
"\tIf this is a bad thing, change the orthoBoxTolerance\n" |
| 193 |
> |
"\tvariable ( currently set to %G ).\n", |
| 194 |
|
orthoTolerance); |
| 195 |
|
simError(); |
| 196 |
|
} |
| 483 |
|
|
| 484 |
|
fInfo.dielect = 0.0; |
| 485 |
|
|
| 486 |
< |
if( useDipole ){ |
| 486 |
> |
if( useDipoles ){ |
| 487 |
|
if( useReactionField )fInfo.dielect = dielectric; |
| 488 |
|
} |
| 489 |
|
|
| 492 |
|
fInfo.SIM_uses_LJ = useLJ; |
| 493 |
|
fInfo.SIM_uses_sticky = useSticky; |
| 494 |
|
//fInfo.SIM_uses_sticky = 0; |
| 495 |
< |
fInfo.SIM_uses_dipoles = useDipole; |
| 495 |
> |
fInfo.SIM_uses_charges = useCharges; |
| 496 |
> |
fInfo.SIM_uses_dipoles = useDipoles; |
| 497 |
|
//fInfo.SIM_uses_dipoles = 0; |
| 498 |
|
//fInfo.SIM_uses_RF = useReactionField; |
| 499 |
|
fInfo.SIM_uses_RF = 0; |
| 546 |
|
void SimInfo::setDefaultEcr( double theEcr ){ |
| 547 |
|
|
| 548 |
|
haveEcr = 1; |
| 549 |
+ |
ecr = theEcr; |
| 550 |
|
|
| 551 |
|
( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0; |
| 552 |
|
|
| 545 |
– |
ecr = theEcr; |
| 546 |
– |
|
| 553 |
|
notifyFortranCutOffs( &rCut, &rList, &ecr, &est ); |
| 554 |
|
} |
| 555 |
|
|
| 569 |
|
if( rCut > maxCutoff ){ |
| 570 |
|
sprintf( painCave.errMsg, |
| 571 |
|
"Box size is too small for the long range cutoff radius, " |
| 572 |
< |
"%lf, at time %lf\n", |
| 573 |
< |
rCut, currentTime ); |
| 572 |
> |
"%G, at time %G\n" |
| 573 |
> |
"\t[ %G %G %G ]\n" |
| 574 |
> |
"\t[ %G %G %G ]\n" |
| 575 |
> |
"\t[ %G %G %G ]\n", |
| 576 |
> |
rCut, currentTime, |
| 577 |
> |
Hmat[0][0], Hmat[0][1], Hmat[0][2], |
| 578 |
> |
Hmat[1][0], Hmat[1][1], Hmat[1][2], |
| 579 |
> |
Hmat[2][0], Hmat[2][1], Hmat[2][2]); |
| 580 |
|
painCave.isFatal = 1; |
| 581 |
|
simError(); |
| 582 |
|
} |
| 585 |
|
if( ecr > maxCutoff ){ |
| 586 |
|
sprintf( painCave.errMsg, |
| 587 |
|
"Box size is too small for the electrostatic cutoff radius, " |
| 588 |
< |
"%lf, at time %lf\n", |
| 589 |
< |
ecr, currentTime ); |
| 588 |
> |
"%G, at time %G\n" |
| 589 |
> |
"\t[ %G %G %G ]\n" |
| 590 |
> |
"\t[ %G %G %G ]\n" |
| 591 |
> |
"\t[ %G %G %G ]\n", |
| 592 |
> |
ecr, currentTime, |
| 593 |
> |
Hmat[0][0], Hmat[0][1], Hmat[0][2], |
| 594 |
> |
Hmat[1][0], Hmat[1][1], Hmat[1][2], |
| 595 |
> |
Hmat[2][0], Hmat[2][1], Hmat[2][2]); |
| 596 |
|
painCave.isFatal = 1; |
| 597 |
|
simError(); |
| 598 |
|
} |
| 600 |
|
} else { |
| 601 |
|
// initialize this stuff before using it, OK? |
| 602 |
|
sprintf( painCave.errMsg, |
| 603 |
< |
"Trying to check cutoffs without a box. Be smarter.\n" ); |
| 603 |
> |
"Trying to check cutoffs without a box.\n" |
| 604 |
> |
"\tOOPSE should have better programmers than that.\n" ); |
| 605 |
|
painCave.isFatal = 1; |
| 606 |
|
simError(); |
| 607 |
|
} |
