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namespace oopse { |
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< |
Sphere::Sphere(Vector3d origin, double radius) : origin_(origin), radius_(radius){ |
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> |
Sphere::Sphere(Vector3d origin, RealType radius) : origin_(origin), radius_(radius){ |
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} |
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return boundary; |
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} |
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< |
HydroProps Sphere::getHydroProps(double viscosity, double temperature) { |
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< |
HydroProps props; |
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< |
props.center =V3Zero; |
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< |
double Xitt = 6.0 * NumericConstant::PI * viscosity * radius_; |
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< |
double Xirr = 8.0 * NumericConstant::PI * viscosity * radius_ * radius_ * radius_; |
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< |
props.Xi(0, 0) = Xitt; |
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< |
props.Xi(1, 1) = Xitt; |
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< |
props.Xi(2, 2) = Xitt; |
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< |
props.Xi(3, 3) = Xirr; |
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< |
props.Xi(4, 4) = Xirr; |
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< |
props.Xi(5, 5) = Xirr; |
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> |
HydroProp* Sphere::getHydroProp(RealType viscosity, RealType temperature) { |
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< |
const double convertConstant = 6.023; //convert poise.angstrom to amu/fs |
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< |
props.Xi *= convertConstant; |
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< |
Mat6x6d XiCopy = props.Xi; |
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< |
invertMatrix(XiCopy, props.D); |
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< |
double kt = OOPSEConstant::kB * temperature; |
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< |
props.D *= kt; |
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< |
props.Xi *= OOPSEConstant::kb * temperature; |
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> |
RealType Xitt = 6.0 * NumericConstant::PI * viscosity * radius_; |
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> |
RealType Xirr = 8.0 * NumericConstant::PI * viscosity * radius_ * radius_ * radius_; |
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> |
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> |
Mat6x6d Xi, XiCopy, D; |
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> |
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> |
Xi(0, 0) = Xitt; |
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> |
Xi(1, 1) = Xitt; |
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> |
Xi(2, 2) = Xitt; |
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> |
Xi(3, 3) = Xirr; |
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> |
Xi(4, 4) = Xirr; |
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> |
Xi(5, 5) = Xirr; |
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< |
return props; |
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> |
Xi *= OOPSEConstant::viscoConvert; |
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> |
XiCopy = Xi; |
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> |
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> |
invertMatrix(XiCopy, D); |
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> |
RealType kt = OOPSEConstant::kb * temperature; // in kcal mol^-1 |
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> |
D *= kt; // now in angstroms^2 fs^-1 (at least for Trans-trans) |
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> |
HydroProp* hprop = new HydroProp(V3Zero, Xi, D); |
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> |
return hprop; |
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} |
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} |
