49 |
|
boxIsInit = 0; |
50 |
|
|
51 |
|
resetTime = 1e99; |
52 |
– |
|
52 |
|
|
53 |
+ |
orthoTolerance = 1E-6; |
54 |
+ |
useInitXSstate = true; |
55 |
+ |
|
56 |
|
usePBC = 0; |
57 |
|
useLJ = 0; |
58 |
|
useSticky = 0; |
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; |
166 |
> |
tol = smallDiag * orthoTolerance; |
167 |
|
|
168 |
|
orthoRhombic = 1; |
169 |
|
|
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" ); |
185 |
> |
" If this is a bad thing, change the orthoBoxTolerance( currently %G ).\n", |
186 |
> |
orthoTolerance); |
187 |
|
simError(); |
188 |
|
} |
189 |
|
else { |
190 |
|
sprintf( painCave.errMsg, |
191 |
|
"Hmat is switching from Orthorhombic to Non-OrthoRhombic\n" |
192 |
< |
" If this is a bad thing change the ortho tolerance in SimInfo.\n" ); |
192 |
> |
" If this is a bad thing, change the orthoBoxTolerance( currently %G ).\n", |
193 |
> |
orthoTolerance); |
194 |
|
simError(); |
195 |
|
} |
196 |
|
} |