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namespace oopse { |
| 55 |
|
|
| 56 |
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void Snapshot::setHmat(const Mat3x3d& m) { |
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< |
const double orthoTolerance = NumericConstant::epsilon; |
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> |
const RealType orthoTolerance = NumericConstant::epsilon; |
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hmat_ = m; |
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invHmat_ = hmat_.inverse(); |
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|
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//prepare fortran Hmat |
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< |
double fortranHmat[9]; |
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< |
double fortranInvHmat[9]; |
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> |
RealType fortranHmat[9]; |
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> |
RealType fortranInvHmat[9]; |
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hmat_.getArray(fortranHmat); |
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invHmat_.getArray(fortranInvHmat); |
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|
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//determine whether the box is orthoTolerance or not |
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int oldOrthoRhombic = orthoRhombic_; |
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|
| 70 |
< |
double smallDiag = fabs(hmat_(0, 0)); |
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> |
RealType smallDiag = fabs(hmat_(0, 0)); |
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if(smallDiag > fabs(hmat_(1, 1))) smallDiag = fabs(hmat_(1, 1)); |
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if(smallDiag > fabs(hmat_(2, 2))) smallDiag = fabs(hmat_(2, 2)); |
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< |
double tol = smallDiag * orthoTolerance; |
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> |
RealType tol = smallDiag * orthoTolerance; |
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|
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orthoRhombic_ = 1; |
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|
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sprintf( painCave.errMsg, |
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"OOPSE is switching from the default Non-Orthorhombic\n" |
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"\tto the faster Orthorhombic periodic boundary computations.\n" |
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< |
"\tThis is usually a good thing, but if you wan't the\n" |
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> |
"\tThis is usually a good thing, but if you want the\n" |
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"\tNon-Orthorhombic computations, make the orthoBoxTolerance\n" |
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"\tvariable ( currently set to %G ) smaller.\n", |
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orthoTolerance); |
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"OOPSE is switching from the faster Orthorhombic to the more\n" |
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"\tflexible Non-Orthorhombic periodic boundary computations.\n" |
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"\tThis is usually because the box has deformed under\n" |
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< |
"\tNPTf integration. If you wan't to live on the edge with\n" |
| 106 |
> |
"\tNPTf integration. If you want to live on the edge with\n" |
| 107 |
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"\tthe Orthorhombic computations, make the orthoBoxTolerance\n" |
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"\tvariable ( currently set to %G ) larger.\n", |
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orthoTolerance); |
