| 52 |
|
needReset(false), velocitizer_(NULL), needVelocityScaling(false), |
| 53 |
|
rnemd_(NULL), useRNEMD(false), rotAlgo_(NULL), flucQ_(NULL), |
| 54 |
|
rattle_(NULL), dumpWriter(NULL), statWriter(NULL), thermo(info), |
| 55 |
< |
currentSnapshot_(info->getSnapshotManager()->getCurrentSnapshot()) { |
| 55 |
> |
snap(info->getSnapshotManager()->getCurrentSnapshot()) { |
| 56 |
|
|
| 57 |
|
simParams = info->getSimParams(); |
| 58 |
|
|
| 94 |
|
} |
| 95 |
|
|
| 96 |
|
if (!simParams->getUseInitalTime()) { |
| 97 |
< |
currentSnapshot_->setTime(0.0); |
| 97 |
> |
snap->setTime(0.0); |
| 98 |
|
} |
| 99 |
|
|
| 100 |
|
if (simParams->haveResetTime()) { |
| 104 |
|
|
| 105 |
|
// Create a default ForceManager: If the subclass wants to use |
| 106 |
|
// a different ForceManager, use setForceManager |
| 107 |
– |
|
| 107 |
|
forceMan_ = new ForceManager(info); |
| 108 |
|
|
| 109 |
|
// check for the temperature set flag (velocity scaling) |
| 110 |
+ |
needVelocityScaling = false; |
| 111 |
|
if (simParams->haveTempSet()) { |
| 112 |
|
needVelocityScaling = simParams->getTempSet(); |
| 113 |
+ |
} |
| 114 |
|
|
| 115 |
+ |
if (needVelocityScaling) { |
| 116 |
|
if (simParams->haveTargetTemp()) { |
| 117 |
|
targetScalingTemp = simParams->getTargetTemp(); |
| 118 |
|
} |
| 119 |
|
else { |
| 120 |
|
sprintf(painCave.errMsg, |
| 121 |
< |
"Integrator Error: Target Temperature is not set\n"); |
| 121 |
> |
"Integrator Error: Target Temperature must be set to turn on tempSet\n"); |
| 122 |
|
painCave.isFatal = 1; |
| 123 |
|
simError(); |
| 124 |
|
|
| 142 |
|
|
| 143 |
|
rotAlgo_ = new DLM(); |
| 144 |
|
rattle_ = new Rattle(info); |
| 145 |
< |
forceMan_->initialize(); |
| 146 |
< |
flucQ_ = new FluctuatingChargeNVT(info, forceMan_); |
| 145 |
> |
flucQ_ = new FluctuatingChargeNVT(info); |
| 146 |
> |
flucQ_->setForceManager(forceMan_); |
| 147 |
|
} |
| 148 |
|
|
| 149 |
|
Integrator::~Integrator(){ |
