46 |
|
Integrator::Integrator(SimInfo* info) |
47 |
|
: info_(info), forceMan_(NULL) , needPotential(false), needStress(false), |
48 |
|
needReset(false), velocitizer_(NULL), needVelocityScaling(false), |
49 |
+ |
rnemd_(NULL), useRNEMD(false), |
50 |
|
dumpWriter(NULL), statWriter(NULL), thermo(info), |
51 |
|
currentSnapshot_(info->getSnapshotManager()->getCurrentSnapshot()) { |
52 |
|
|
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); |
122 |
– |
|
123 |
– |
} |
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_; |
139 |
+ |
delete rnemd_; |
140 |
|
|
141 |
|
delete dumpWriter; |
142 |
|
delete statWriter; |