| 67 |
|
void setMaxIterationNumber(int maxIter) { |
| 68 |
|
maxIterNum_ = maxIter; |
| 69 |
|
} |
| 70 |
< |
double getTauThermostat() { |
| 70 |
> |
RealType getTauThermostat() { |
| 71 |
|
return tauThermostat; |
| 72 |
|
} |
| 73 |
|
|
| 74 |
< |
void setTauThermostat(double tt) { |
| 74 |
> |
void setTauThermostat(RealType tt) { |
| 75 |
|
tauThermostat = tt; |
| 76 |
|
} |
| 77 |
|
|
| 78 |
< |
double getTauBarostat() { |
| 78 |
> |
RealType getTauBarostat() { |
| 79 |
|
return tauBarostat; |
| 80 |
|
} |
| 81 |
< |
void setTauBarostat(double tb) { |
| 81 |
> |
void setTauBarostat(RealType tb) { |
| 82 |
|
tauBarostat = tb; |
| 83 |
|
} |
| 84 |
|
|
| 85 |
< |
double getTargetTemp() { |
| 85 |
> |
RealType getTargetTemp() { |
| 86 |
|
return targetTemp; |
| 87 |
|
} |
| 88 |
|
|
| 89 |
< |
void setTargetTemp(double tt) { |
| 89 |
> |
void setTargetTemp(RealType tt) { |
| 90 |
|
targetTemp = tt; |
| 91 |
|
} |
| 92 |
|
|
| 93 |
< |
double getTargetPressure() { |
| 93 |
> |
RealType getTargetPressure() { |
| 94 |
|
return targetTemp; |
| 95 |
|
} |
| 96 |
|
|
| 97 |
< |
void setTargetPressure(double tp) { |
| 97 |
> |
void setTargetPressure(RealType tp) { |
| 98 |
|
targetPressure = tp; |
| 99 |
|
} |
| 100 |
|
|
| 101 |
< |
double getChiTolerance() { |
| 101 |
> |
RealType getChiTolerance() { |
| 102 |
|
return chiTolerance; |
| 103 |
|
} |
| 104 |
|
|
| 105 |
< |
void setChiTolerance(double tol) { |
| 105 |
> |
void setChiTolerance(RealType tol) { |
| 106 |
|
chiTolerance = tol; |
| 107 |
|
} |
| 108 |
|
|
| 109 |
< |
double getEtaTolerance() { |
| 109 |
> |
RealType getEtaTolerance() { |
| 110 |
|
return etaTolerance; |
| 111 |
|
} |
| 112 |
|
|
| 113 |
< |
void setEtaTolerance(double tol) { |
| 113 |
> |
void setEtaTolerance(RealType tol) { |
| 114 |
|
etaTolerance = tol; |
| 115 |
|
} |
| 116 |
|
|
| 127 |
|
|
| 128 |
|
virtual void resetEta(); |
| 129 |
|
|
| 130 |
< |
double NkBT; |
| 131 |
< |
double fkBT; |
| 130 |
> |
RealType NkBT; |
| 131 |
> |
RealType fkBT; |
| 132 |
|
|
| 133 |
< |
double tt2; |
| 134 |
< |
double tb2; |
| 133 |
> |
RealType tt2; |
| 134 |
> |
RealType tb2; |
| 135 |
|
|
| 136 |
< |
double instaTemp; |
| 137 |
< |
double instaPress; |
| 138 |
< |
double instaVol; |
| 136 |
> |
RealType instaTemp; |
| 137 |
> |
RealType instaPress; |
| 138 |
> |
RealType instaVol; |
| 139 |
|
|
| 140 |
|
|
| 141 |
|
// targetTemp, targetPressure, and tauBarostat must be set. |
| 142 |
|
// One of qmass or tauThermostat must be set; |
| 143 |
|
|
| 144 |
< |
double targetTemp; |
| 145 |
< |
double targetPressure; |
| 146 |
< |
double tauThermostat; |
| 147 |
< |
double tauBarostat; |
| 144 |
> |
RealType targetTemp; |
| 145 |
> |
RealType targetPressure; |
| 146 |
> |
RealType tauThermostat; |
| 147 |
> |
RealType tauBarostat; |
| 148 |
|
|
| 149 |
|
std::vector<Vector3d> oldPos; |
| 150 |
|
std::vector<Vector3d> oldVel; |
| 151 |
|
std::vector<Vector3d> oldJi; |
| 152 |
|
|
| 153 |
< |
double etaTolerance; |
| 153 |
> |
RealType etaTolerance; |
| 154 |
|
|
| 155 |
< |
double chi; |
| 156 |
< |
double integralOfChidt; |
| 155 |
> |
RealType chi; |
| 156 |
> |
RealType integralOfChidt; |
| 157 |
|
Mat3x3d press; |
| 158 |
|
|
| 159 |
|
private: |
| 178 |
|
|
| 179 |
|
virtual void scaleSimBox() = 0; |
| 180 |
|
|
| 181 |
< |
virtual double calcConservedQuantity() = 0; |
| 181 |
> |
virtual RealType calcConservedQuantity() = 0; |
| 182 |
|
|
| 183 |
|
virtual void loadEta() = 0; |
| 184 |
|
virtual void saveEta() = 0; |
| 185 |
|
|
| 186 |
|
int maxIterNum_; |
| 187 |
|
|
| 188 |
< |
double chiTolerance; |
| 188 |
> |
RealType chiTolerance; |
| 189 |
|
}; |
| 190 |
|
|
| 191 |
|
} //end namespace oopse |
