# | Line 86 | Line 86 | namespace oopse { | |
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86 | void NPAT::getPosScale(const Vector3d& pos, const Vector3d& COM, int index, Vector3d& sc) { | |
87 | ||
88 | /**@todo */ | |
89 | < | Vector3d rj = (oldPos[index] + pos)/2.0 -COM; |
89 | > | Vector3d rj = (oldPos[index] + pos)/(RealType)2.0 -COM; |
90 | sc = eta * rj; | |
91 | } | |
92 | ||
# | Line 110 | Line 110 | namespace oopse { | |
110 | ||
111 | bool NPAT::etaConverged() { | |
112 | int i; | |
113 | < | double diffEta, sumEta; |
113 | > | RealType diffEta, sumEta; |
114 | ||
115 | sumEta = 0; | |
116 | for(i = 0; i < 3; i++) { | |
# | Line 122 | Line 122 | namespace oopse { | |
122 | return ( diffEta <= etaTolerance ); | |
123 | } | |
124 | ||
125 | < | double NPAT::calcConservedQuantity(){ |
125 | > | RealType NPAT::calcConservedQuantity(){ |
126 | ||
127 | chi= currentSnapshot_->getChi(); | |
128 | integralOfChidt = currentSnapshot_->getIntegralOfChiDt(); | |
# | Line 138 | Line 138 | namespace oopse { | |
138 | // of freedom). | |
139 | fkBT = info_->getNdf()*OOPSEConstant::kB *targetTemp; | |
140 | ||
141 | < | double conservedQuantity; |
142 | < | double totalEnergy; |
143 | < | double thermostat_kinetic; |
144 | < | double thermostat_potential; |
145 | < | double barostat_kinetic; |
146 | < | double barostat_potential; |
147 | < | double trEta; |
141 | > | RealType conservedQuantity; |
142 | > | RealType totalEnergy; |
143 | > | RealType thermostat_kinetic; |
144 | > | RealType thermostat_potential; |
145 | > | RealType barostat_kinetic; |
146 | > | RealType barostat_potential; |
147 | > | RealType trEta; |
148 | ||
149 | totalEnergy = thermo.getTotalE(); | |
150 | ||
# | Line 152 | Line 152 | namespace oopse { | |
152 | ||
153 | thermostat_potential = fkBT* integralOfChidt / OOPSEConstant::energyConvert; | |
154 | ||
155 | < | SquareMatrix<double, 3> tmp = eta.transpose() * eta; |
155 | > | SquareMatrix<RealType, 3> tmp = eta.transpose() * eta; |
156 | trEta = tmp.trace(); | |
157 | ||
158 | barostat_kinetic = NkBT * tb2 * trEta /(2.0 * OOPSEConstant::energyConvert); |
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