| 47 |
|
} |
| 48 |
|
|
| 49 |
|
void SimInfo::setBox(double newBox[3]) { |
| 50 |
< |
|
| 51 |
< |
double smallestBoxL, maxCutoff; |
| 52 |
< |
int status; |
| 50 |
> |
|
| 51 |
|
int i; |
| 52 |
+ |
double tempMat[9]; |
| 53 |
|
|
| 54 |
< |
for(i=0; i<9; i++) Hmat[i] = 0.0;; |
| 54 |
> |
for(i=0; i<9; i++) tempMat[i] = 0.0;; |
| 55 |
|
|
| 56 |
< |
Hmat[0] = newBox[0]; |
| 57 |
< |
Hmat[4] = newBox[1]; |
| 58 |
< |
Hmat[8] = newBox[2]; |
| 60 |
< |
|
| 61 |
< |
calcHmatI(); |
| 62 |
< |
calcBoxL(); |
| 63 |
< |
|
| 64 |
< |
setFortranBoxSize(Hmat, HmatI, &orthoRhombic); |
| 65 |
< |
|
| 66 |
< |
smallestBoxL = boxLx; |
| 67 |
< |
if (boxLy < smallestBoxL) smallestBoxL = boxLy; |
| 68 |
< |
if (boxLz < smallestBoxL) smallestBoxL = boxLz; |
| 69 |
< |
|
| 70 |
< |
maxCutoff = smallestBoxL / 2.0; |
| 71 |
< |
|
| 72 |
< |
if (rList > maxCutoff) { |
| 73 |
< |
sprintf( painCave.errMsg, |
| 74 |
< |
"New Box size is forcing neighborlist radius down to %lf\n", |
| 75 |
< |
maxCutoff ); |
| 76 |
< |
painCave.isFatal = 0; |
| 77 |
< |
simError(); |
| 78 |
< |
|
| 79 |
< |
rList = maxCutoff; |
| 80 |
< |
|
| 81 |
< |
sprintf( painCave.errMsg, |
| 82 |
< |
"New Box size is forcing cutoff radius down to %lf\n", |
| 83 |
< |
maxCutoff - 1.0 ); |
| 84 |
< |
painCave.isFatal = 0; |
| 85 |
< |
simError(); |
| 56 |
> |
tempMat[0] = newBox[0]; |
| 57 |
> |
tempMat[4] = newBox[1]; |
| 58 |
> |
tempMat[8] = newBox[2]; |
| 59 |
|
|
| 60 |
< |
rCut = rList - 1.0; |
| 60 |
> |
setBoxM( tempMat ); |
| 61 |
|
|
| 89 |
– |
// list radius changed so we have to refresh the simulation structure. |
| 90 |
– |
refreshSim(); |
| 91 |
– |
} |
| 92 |
– |
|
| 93 |
– |
if (rCut > maxCutoff) { |
| 94 |
– |
sprintf( painCave.errMsg, |
| 95 |
– |
"New Box size is forcing cutoff radius down to %lf\n", |
| 96 |
– |
maxCutoff ); |
| 97 |
– |
painCave.isFatal = 0; |
| 98 |
– |
simError(); |
| 99 |
– |
|
| 100 |
– |
status = 0; |
| 101 |
– |
LJ_new_rcut(&rCut, &status); |
| 102 |
– |
if (status != 0) { |
| 103 |
– |
sprintf( painCave.errMsg, |
| 104 |
– |
"Error in recomputing LJ shifts based on new rcut\n"); |
| 105 |
– |
painCave.isFatal = 1; |
| 106 |
– |
simError(); |
| 107 |
– |
} |
| 108 |
– |
} |
| 62 |
|
} |
| 63 |
|
|
| 64 |
|
void SimInfo::setBoxM( double theBox[9] ){ |
| 67 |
|
double smallestBoxL, maxCutoff; |
| 68 |
|
|
| 69 |
|
for(i=0; i<9; i++) Hmat[i] = theBox[i]; |
| 70 |
+ |
|
| 71 |
+ |
cerr |
| 72 |
+ |
<< "setting Hmat ->\n" |
| 73 |
+ |
<< "[ " << Hmat[0] << ", " << Hmat[3] << ", " << Hmat[6] << " ]\n" |
| 74 |
+ |
<< "[ " << Hmat[1] << ", " << Hmat[4] << ", " << Hmat[7] << " ]\n" |
| 75 |
+ |
<< "[ " << Hmat[2] << ", " << Hmat[5] << ", " << Hmat[8] << " ]\n"; |
| 76 |
+ |
|
| 77 |
|
calcHmatI(); |
| 78 |
|
calcBoxL(); |
| 79 |
+ |
|
| 80 |
+ |
|
| 81 |
|
|
| 82 |
|
setFortranBoxSize(Hmat, HmatI, &orthoRhombic); |
| 83 |
|
|
| 137 |
|
void SimInfo::scaleBox(double scale) { |
| 138 |
|
double theBox[9]; |
| 139 |
|
int i; |
| 140 |
+ |
|
| 141 |
+ |
cerr << "Scaling box by " << scale << "\n"; |
| 142 |
|
|
| 143 |
|
for(i=0; i<9; i++) theBox[i] = Hmat[i]*scale; |
| 144 |
|
|
