35 |
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36 |
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void checkConstraints( void ); |
37 |
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void rotate( int axes1, int axes2, double angle, double j[3], |
38 |
< |
double A[9] ); |
38 |
> |
double A[3][3] ); |
39 |
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40 |
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41 |
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ForceFields* myFF; |
124 |
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NPTi ( SimInfo *theInfo, ForceFields* the_ff); |
125 |
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virtual ~NPTi() {}; |
126 |
|
|
127 |
+ |
virtual void integrateStep( int calcPot, int calcStress ){ |
128 |
+ |
calcStress = 1; |
129 |
+ |
Integrator::integrateStep( calcPot, calcStress ); |
130 |
+ |
} |
131 |
+ |
|
132 |
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void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
133 |
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void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} |
134 |
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void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |
167 |
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NPTf ( SimInfo *theInfo, ForceFields* the_ff); |
168 |
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virtual ~NPTf() {}; |
169 |
|
|
170 |
+ |
virtual void integrateStep( int calcPot, int calcStress ){ |
171 |
+ |
calcStress = 1; |
172 |
+ |
Integrator::integrateStep( calcPot, calcStress ); |
173 |
+ |
} |
174 |
+ |
|
175 |
|
void setTauThermostat(double tt) {tauThermostat = tt; have_tau_thermostat=1;} |
176 |
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void setTauBarostat(double tb) {tauBarostat = tb; have_tau_barostat=1;} |
177 |
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void setTargetTemp(double tt) {targetTemp = tt; have_target_temp = 1;} |