| 61 |
|
|
| 62 |
|
myConfiguration = new SimState(); |
| 63 |
|
|
| 64 |
+ |
properties = new GenericData(); |
| 65 |
+ |
|
| 66 |
|
wrapMeSimInfo( this ); |
| 67 |
|
} |
| 68 |
|
|
| 70 |
|
SimInfo::~SimInfo(){ |
| 71 |
|
|
| 72 |
|
delete myConfiguration; |
| 73 |
< |
|
| 72 |
< |
map<string, GenericData*>::iterator i; |
| 73 |
< |
|
| 74 |
< |
for(i = properties.begin(); i != properties.end(); i++) |
| 75 |
< |
delete (*i).second; |
| 76 |
< |
|
| 73 |
> |
delete properties; |
| 74 |
|
} |
| 75 |
|
|
| 76 |
|
void SimInfo::setBox(double newBox[3]) { |
| 142 |
|
} |
| 143 |
|
|
| 144 |
|
void SimInfo::calcHmatInv( void ) { |
| 145 |
< |
|
| 145 |
> |
|
| 146 |
> |
int oldOrtho; |
| 147 |
|
int i,j; |
| 148 |
|
double smallDiag; |
| 149 |
|
double tol; |
| 153 |
|
|
| 154 |
|
// Check the inverse to make sure it is sane: |
| 155 |
|
|
| 156 |
< |
matMul3( Hmat, HmatInv, sanity ); |
| 156 |
> |
// matMul3( Hmat, HmatInv, sanity ); |
| 157 |
|
|
| 158 |
|
// check to see if Hmat is orthorhombic |
| 159 |
+ |
|
| 160 |
|
|
| 161 |
< |
smallDiag = Hmat[0][0]; |
| 162 |
< |
if(smallDiag > Hmat[1][1]) smallDiag = Hmat[1][1]; |
| 163 |
< |
if(smallDiag > Hmat[2][2]) smallDiag = Hmat[2][2]; |
| 161 |
> |
oldOrtho = orthoRhombic; |
| 162 |
> |
|
| 163 |
> |
smallDiag = fabs(Hmat[0][0]); |
| 164 |
> |
if(smallDiag > fabs(Hmat[1][1])) smallDiag = fabs(Hmat[1][1]); |
| 165 |
> |
if(smallDiag > fabs(Hmat[2][2])) smallDiag = fabs(Hmat[2][2]); |
| 166 |
|
tol = smallDiag * 1E-6; |
| 167 |
|
|
| 168 |
|
orthoRhombic = 1; |
| 171 |
|
for (j = 0 ; j < 3; j++) { |
| 172 |
|
if (i != j) { |
| 173 |
|
if (orthoRhombic) { |
| 174 |
< |
if (Hmat[i][j] >= tol) orthoRhombic = 0; |
| 174 |
> |
if ( fabs(Hmat[i][j]) >= tol) orthoRhombic = 0; |
| 175 |
|
} |
| 176 |
|
} |
| 177 |
|
} |
| 178 |
|
} |
| 179 |
+ |
|
| 180 |
+ |
if( oldOrtho != orthoRhombic ){ |
| 181 |
+ |
|
| 182 |
+ |
if( orthoRhombic ){ |
| 183 |
+ |
sprintf( painCave.errMsg, |
| 184 |
+ |
"Hmat is switching from Non-Orthorhombic to OrthoRhombic\n" |
| 185 |
+ |
" If this is a bad thing change the ortho tolerance in SimInfo.\n" ); |
| 186 |
+ |
simError(); |
| 187 |
+ |
} |
| 188 |
+ |
else { |
| 189 |
+ |
sprintf( painCave.errMsg, |
| 190 |
+ |
"Hmat is switching from Orthorhombic to Non-OrthoRhombic\n" |
| 191 |
+ |
" If this is a bad thing change the ortho tolerance in SimInfo.\n" ); |
| 192 |
+ |
simError(); |
| 193 |
+ |
} |
| 194 |
+ |
} |
| 195 |
|
} |
| 196 |
|
|
| 197 |
|
double SimInfo::matDet3(double a[3][3]) { |
| 542 |
|
origRcut = theRcut; |
| 543 |
|
rCut = theRcut; |
| 544 |
|
|
| 545 |
+ |
( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0; |
| 546 |
+ |
|
| 547 |
|
notifyFortranCutOffs( &rCut, &rList, &ecr, &est ); |
| 548 |
|
} |
| 549 |
|
|
| 558 |
|
haveOrigEcr = 1; |
| 559 |
|
origEcr = theEcr; |
| 560 |
|
|
| 561 |
+ |
( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0; |
| 562 |
+ |
|
| 563 |
|
ecr = theEcr; |
| 564 |
+ |
|
| 565 |
|
notifyFortranCutOffs( &rCut, &rList, &ecr, &est ); |
| 566 |
|
} |
| 567 |
|
|
| 644 |
|
( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0; |
| 645 |
|
|
| 646 |
|
if( cutChanged ){ |
| 625 |
– |
|
| 647 |
|
notifyFortranCutOffs( &rCut, &rList, &ecr, &est ); |
| 648 |
|
} |
| 649 |
|
|
| 660 |
|
|
| 661 |
|
} |
| 662 |
|
|
| 663 |
< |
void SimInfo::addProperty(GenericData* prop){ |
| 663 |
> |
GenericData* SimInfo::getProperty(char* propName){ |
| 664 |
|
|
| 665 |
< |
map<string, GenericData*>::iterator result; |
| 645 |
< |
result = properties.find(prop->getID()); |
| 646 |
< |
|
| 647 |
< |
//we can't simply use properties[prop->getID()] = prop, |
| 648 |
< |
//it will cause memory leak if we already contain a propery which has the same name of prop |
| 649 |
< |
|
| 650 |
< |
if(result != properties.end()){ |
| 651 |
< |
|
| 652 |
< |
delete (*result).second; |
| 653 |
< |
(*result).second = prop; |
| 654 |
< |
|
| 655 |
< |
} |
| 656 |
< |
else{ |
| 657 |
< |
|
| 658 |
< |
properties[prop->getID()] = prop; |
| 659 |
< |
|
| 660 |
< |
} |
| 661 |
< |
|
| 665 |
> |
return properties->find( propName ); |
| 666 |
|
} |
| 667 |
|
|
| 664 |
– |
GenericData* SimInfo::getProperty(const string& propName){ |
| 665 |
– |
|
| 666 |
– |
map<string, GenericData*>::iterator result; |
| 667 |
– |
|
| 668 |
– |
//string lowerCaseName = (); |
| 669 |
– |
|
| 670 |
– |
result = properties.find(propName); |
| 671 |
– |
|
| 672 |
– |
if(result != properties.end()) |
| 673 |
– |
return (*result).second; |
| 674 |
– |
else |
| 675 |
– |
return NULL; |
| 676 |
– |
} |
| 677 |
– |
|
| 678 |
– |
vector<GenericData*> SimInfo::getProperties(){ |
| 679 |
– |
|
| 680 |
– |
vector<GenericData*> result; |
| 681 |
– |
map<string, GenericData*>::iterator i; |
| 682 |
– |
|
| 683 |
– |
for(i = properties.begin(); i != properties.end(); i++) |
| 684 |
– |
result.push_back((*i).second); |
| 685 |
– |
|
| 686 |
– |
return result; |
| 687 |
– |
} |
| 688 |
– |
|
| 668 |
|
double SimInfo::matTrace3(double m[3][3]){ |
| 669 |
|
double trace; |
| 670 |
|
trace = m[0][0] + m[1][1] + m[2][2]; |
