96 |
|
needReset = true; |
97 |
|
resetTime = simParams->getResetTime(); |
98 |
|
} |
99 |
– |
|
100 |
– |
|
101 |
– |
if (simParams->haveUseRNEMD()) { |
102 |
– |
if (simParams->getUseRNEMD()) { |
103 |
– |
useRNEMD = simParams->getUseRNEMD(); |
104 |
– |
if (simParams->haveRNEMD_swapTime()) { |
105 |
– |
RNEMD_swapTime = simParams->getRNEMD_swapTime(); |
106 |
– |
} |
107 |
– |
} |
108 |
– |
} |
99 |
|
|
100 |
|
// Create a default ForceManager: If the subclass wants to use |
101 |
|
// a different ForceManager, use setForceManager |
116 |
|
|
117 |
|
} |
118 |
|
} |
119 |
< |
|
119 |
> |
|
120 |
|
// Create a default a velocitizer: If the subclass wants to use |
121 |
|
// a different velocitizer, use setVelocitizer |
122 |
|
velocitizer_ = new Velocitizer(info); |
133 |
– |
// Create a default a RNEMD. |
134 |
– |
rnemd_ = new RNEMD(info); |
135 |
– |
|
136 |
– |
} |
123 |
|
|
124 |
+ |
if (simParams->haveUseRNEMD()) { |
125 |
+ |
if (simParams->getUseRNEMD()) { |
126 |
+ |
// Create a default a RNEMD. |
127 |
+ |
rnemd_ = new RNEMD(info); |
128 |
+ |
useRNEMD = simParams->getUseRNEMD(); |
129 |
+ |
if (simParams->haveRNEMD_swapTime()) { |
130 |
+ |
RNEMD_swapTime = simParams->getRNEMD_swapTime(); |
131 |
+ |
} |
132 |
+ |
} |
133 |
+ |
} |
134 |
+ |
} |
135 |
+ |
|
136 |
|
Integrator::~Integrator(){ |
137 |
|
delete forceMan_; |
138 |
|
delete velocitizer_; |