146 |
|
|
147 |
|
void SimInfo::calcHmatInv( void ) { |
148 |
|
|
149 |
+ |
int oldOrtho; |
150 |
|
int i,j; |
151 |
|
double smallDiag; |
152 |
|
double tol; |
154 |
|
|
155 |
|
invertMat3( Hmat, HmatInv ); |
156 |
|
|
156 |
– |
// Check the inverse to make sure it is sane: |
157 |
– |
|
158 |
– |
matMul3( Hmat, HmatInv, sanity ); |
159 |
– |
|
157 |
|
// check to see if Hmat is orthorhombic |
158 |
|
|
159 |
< |
smallDiag = Hmat[0][0]; |
160 |
< |
if(smallDiag > Hmat[1][1]) smallDiag = Hmat[1][1]; |
161 |
< |
if(smallDiag > Hmat[2][2]) smallDiag = Hmat[2][2]; |
159 |
> |
oldOrtho = orthoRhombic; |
160 |
> |
|
161 |
> |
smallDiag = fabs(Hmat[0][0]); |
162 |
> |
if(smallDiag > fabs(Hmat[1][1])) smallDiag = fabs(Hmat[1][1]); |
163 |
> |
if(smallDiag > fabs(Hmat[2][2])) smallDiag = fabs(Hmat[2][2]); |
164 |
|
tol = smallDiag * 1E-6; |
165 |
|
|
166 |
|
orthoRhombic = 1; |
169 |
|
for (j = 0 ; j < 3; j++) { |
170 |
|
if (i != j) { |
171 |
|
if (orthoRhombic) { |
172 |
< |
if (Hmat[i][j] >= tol) orthoRhombic = 0; |
172 |
> |
if ( fabs(Hmat[i][j]) >= tol) orthoRhombic = 0; |
173 |
|
} |
174 |
|
} |
175 |
|
} |
176 |
|
} |
177 |
+ |
|
178 |
+ |
if( oldOrtho != orthoRhombic ){ |
179 |
+ |
|
180 |
+ |
if( orthoRhombic ){ |
181 |
+ |
sprintf( painCave.errMsg, |
182 |
+ |
"Hmat is switching from Non-Orthorhombic to OrthoRhombic\n" |
183 |
+ |
" If this is a bad thing change the ortho tolerance in SimInfo.\n" ); |
184 |
+ |
simError(); |
185 |
+ |
} |
186 |
+ |
else { |
187 |
+ |
sprintf( painCave.errMsg, |
188 |
+ |
"Hmat is switching from Orthorhombic to Non-OrthoRhombic\n" |
189 |
+ |
" If this is a bad thing change the ortho tolerance in SimInfo.\n" ); |
190 |
+ |
simError(); |
191 |
+ |
} |
192 |
+ |
} |
193 |
|
} |
194 |
|
|
195 |
|
double SimInfo::matDet3(double a[3][3]) { |