| 26 |
|
SimInfo::SimInfo(){ |
| 27 |
|
excludes = NULL; |
| 28 |
|
n_constraints = 0; |
| 29 |
+ |
nZconstraints = 0; |
| 30 |
|
n_oriented = 0; |
| 31 |
|
n_dipoles = 0; |
| 32 |
|
ndf = 0; |
| 33 |
|
ndfRaw = 0; |
| 34 |
+ |
nZconstraints = 0; |
| 35 |
|
the_integrator = NULL; |
| 36 |
|
setTemp = 0; |
| 37 |
|
thermalTime = 0.0; |
| 38 |
|
currentTime = 0.0; |
| 39 |
|
rCut = 0.0; |
| 40 |
+ |
origRcut = -1.0; |
| 41 |
|
ecr = 0.0; |
| 42 |
+ |
origEcr = -1.0; |
| 43 |
|
est = 0.0; |
| 44 |
|
oldEcr = 0.0; |
| 45 |
|
oldRcut = 0.0; |
| 58 |
|
useGB = 0; |
| 59 |
|
useEAM = 0; |
| 60 |
|
|
| 61 |
+ |
myConfiguration = new SimState(); |
| 62 |
+ |
|
| 63 |
|
wrapMeSimInfo( this ); |
| 64 |
|
} |
| 65 |
|
|
| 66 |
+ |
|
| 67 |
+ |
SimInfo::~SimInfo(){ |
| 68 |
+ |
|
| 69 |
+ |
delete myConfiguration; |
| 70 |
+ |
|
| 71 |
+ |
map<string, GenericData*>::iterator i; |
| 72 |
+ |
|
| 73 |
+ |
for(i = properties.begin(); i != properties.end(); i++) |
| 74 |
+ |
delete (*i).second; |
| 75 |
+ |
|
| 76 |
+ |
} |
| 77 |
+ |
|
| 78 |
|
void SimInfo::setBox(double newBox[3]) { |
| 79 |
|
|
| 80 |
|
int i, j; |
| 310 |
|
dsq = dx*dx + dy*dy + dz*dz; |
| 311 |
|
boxL[2] = sqrt( dsq ); |
| 312 |
|
if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2]; |
| 313 |
+ |
|
| 314 |
+ |
checkCutOffs(); |
| 315 |
|
|
| 316 |
|
} |
| 317 |
|
|
| 366 |
|
ndf = ndf_local; |
| 367 |
|
#endif |
| 368 |
|
|
| 369 |
< |
ndf = ndf - 3; |
| 369 |
> |
ndf = ndf - 3 - nZconstraints; |
| 370 |
|
|
| 371 |
|
return ndf; |
| 372 |
|
} |
| 478 |
|
|
| 479 |
|
int cutChanged = 0; |
| 480 |
|
|
| 481 |
+ |
|
| 482 |
+ |
|
| 483 |
|
if( boxIsInit ){ |
| 484 |
|
|
| 485 |
|
//we need to check cutOffs against the box |
| 486 |
< |
|
| 487 |
< |
if( maxCutoff > rCut ){ |
| 486 |
> |
|
| 487 |
> |
if(( maxCutoff > rCut )&&(usePBC)){ |
| 488 |
|
if( rCut < origRcut ){ |
| 489 |
|
rCut = origRcut; |
| 490 |
|
if (rCut > maxCutoff) rCut = maxCutoff; |
| 513 |
|
} |
| 514 |
|
|
| 515 |
|
|
| 516 |
< |
if (rCut > maxCutoff) { |
| 516 |
> |
if ((rCut > maxCutoff)&&(usePBC)) { |
| 517 |
|
sprintf( painCave.errMsg, |
| 518 |
|
"New Box size is setting the long range cutoff radius " |
| 519 |
|
"to %lf\n", |
| 550 |
|
|
| 551 |
|
oldEcr = ecr; |
| 552 |
|
oldRcut = rCut; |
| 553 |
+ |
} |
| 554 |
+ |
|
| 555 |
+ |
void SimInfo::addProperty(GenericData* prop){ |
| 556 |
+ |
|
| 557 |
+ |
map<string, GenericData*>::iterator result; |
| 558 |
+ |
result = properties.find(prop->getID()); |
| 559 |
+ |
|
| 560 |
+ |
//we can't simply use properties[prop->getID()] = prop, |
| 561 |
+ |
//it will cause memory leak if we already contain a propery which has the same name of prop |
| 562 |
+ |
|
| 563 |
+ |
if(result != properties.end()){ |
| 564 |
+ |
|
| 565 |
+ |
delete (*result).second; |
| 566 |
+ |
(*result).second = prop; |
| 567 |
+ |
|
| 568 |
+ |
} |
| 569 |
+ |
else{ |
| 570 |
+ |
|
| 571 |
+ |
properties[prop->getID()] = prop; |
| 572 |
+ |
|
| 573 |
+ |
} |
| 574 |
+ |
|
| 575 |
|
} |
| 576 |
+ |
|
| 577 |
+ |
GenericData* SimInfo::getProperty(const string& propName){ |
| 578 |
+ |
|
| 579 |
+ |
map<string, GenericData*>::iterator result; |
| 580 |
+ |
|
| 581 |
+ |
//string lowerCaseName = (); |
| 582 |
+ |
|
| 583 |
+ |
result = properties.find(propName); |
| 584 |
+ |
|
| 585 |
+ |
if(result != properties.end()) |
| 586 |
+ |
return (*result).second; |
| 587 |
+ |
else |
| 588 |
+ |
return NULL; |
| 589 |
+ |
} |
| 590 |
+ |
|
| 591 |
+ |
vector<GenericData*> SimInfo::getProperties(){ |
| 592 |
+ |
|
| 593 |
+ |
vector<GenericData*> result; |
| 594 |
+ |
map<string, GenericData*>::iterator i; |
| 595 |
+ |
|
| 596 |
+ |
for(i = properties.begin(); i != properties.end(); i++) |
| 597 |
+ |
result.push_back((*i).second); |
| 598 |
+ |
|
| 599 |
+ |
return result; |
| 600 |
+ |
} |
| 601 |
+ |
|
| 602 |
+ |
double SimInfo::matTrace3(double m[3][3]){ |
| 603 |
+ |
double trace; |
| 604 |
+ |
trace = m[0][0] + m[1][1] + m[2][2]; |
| 605 |
+ |
|
| 606 |
+ |
return trace; |
| 607 |
+ |
} |
