93 |
|
} |
94 |
|
} |
95 |
|
|
96 |
< |
setFortranBoxSize(FortranHmat, FortranHmatI, &orthoRhombic); |
96 |
> |
setFortranBoxSize(FortranHmat, FortranHmatInv, &orthoRhombic); |
97 |
|
|
98 |
|
smallestBoxL = boxLx; |
99 |
|
if (boxLy < smallestBoxL) smallestBoxL = boxLy; |
163 |
|
} |
164 |
|
|
165 |
|
void SimInfo::calcHmatInv( void ) { |
166 |
< |
|
166 |
> |
|
167 |
> |
int i,j; |
168 |
|
double smallDiag; |
169 |
|
double tol; |
170 |
|
double sanity[3][3]; |
174 |
|
// Check the inverse to make sure it is sane: |
175 |
|
|
176 |
|
matMul3( Hmat, HmatInv, sanity ); |
176 |
– |
|
177 |
– |
cerr << "sanity => \n" |
178 |
– |
<< sanity[0][0] << "\t" << sanity[0][1] << "\t" << sanity [0][2] << "\n" |
179 |
– |
<< sanity[1][0] << "\t" << sanity[1][1] << "\t" << sanity [1][2] << "\n" |
180 |
– |
<< sanity[2][0] << "\t" << sanity[2][1] << "\t" << sanity [2][2] |
181 |
– |
<< "\n"; |
177 |
|
|
178 |
|
// check to see if Hmat is orthorhombic |
179 |
|
|
266 |
|
outVec[1] = m[1][0]*a0 + m[1][1]*a1 + m[1][2]*a2; |
267 |
|
outVec[2] = m[2][0]*a0 + m[2][1]*a1 + m[2][2]*a2; |
268 |
|
} |
269 |
+ |
|
270 |
+ |
void SimInfo::transposeMat3(double in[3][3], double out[3][3]) { |
271 |
+ |
double temp[3][3]; |
272 |
+ |
int i, j; |
273 |
+ |
|
274 |
+ |
for (i = 0; i < 3; i++) { |
275 |
+ |
for (j = 0; j < 3; j++) { |
276 |
+ |
temp[j][i] = in[i][j]; |
277 |
+ |
} |
278 |
+ |
} |
279 |
+ |
for (i = 0; i < 3; i++) { |
280 |
+ |
for (j = 0; j < 3; j++) { |
281 |
+ |
out[i][j] = temp[i][j]; |
282 |
+ |
} |
283 |
+ |
} |
284 |
+ |
} |
285 |
|
|
286 |
+ |
void SimInfo::printMat3(double A[3][3] ){ |
287 |
+ |
|
288 |
+ |
std::cerr |
289 |
+ |
<< "[ " << A[0][0] << ", " << A[0][1] << ", " << A[0][2] << " ]\n" |
290 |
+ |
<< "[ " << A[1][0] << ", " << A[1][1] << ", " << A[1][2] << " ]\n" |
291 |
+ |
<< "[ " << A[2][0] << ", " << A[2][1] << ", " << A[2][2] << " ]\n"; |
292 |
+ |
} |
293 |
+ |
|
294 |
+ |
void SimInfo::printMat9(double A[9] ){ |
295 |
+ |
|
296 |
+ |
std::cerr |
297 |
+ |
<< "[ " << A[0] << ", " << A[1] << ", " << A[2] << " ]\n" |
298 |
+ |
<< "[ " << A[3] << ", " << A[4] << ", " << A[5] << " ]\n" |
299 |
+ |
<< "[ " << A[6] << ", " << A[7] << ", " << A[8] << " ]\n"; |
300 |
+ |
} |
301 |
+ |
|
302 |
|
void SimInfo::calcBoxL( void ){ |
303 |
|
|
304 |
|
double dx, dy, dz, dsq; |