45 |
|
namespace oopse { |
46 |
|
Integrator::Integrator(SimInfo* info) |
47 |
|
: info_(info), forceMan_(NULL) , needPotential(false), needStress(false), velocitizer_(NULL), |
48 |
< |
needVelocityScaling(false), dumpWriter(NULL), eorWriter(NULL), statWriter(NULL), thermo(info), |
48 |
> |
needVelocityScaling(false), dumpWriter(NULL), statWriter(NULL), thermo(info), |
49 |
|
currentSnapshot_(info->getSnapshotManager()->getCurrentSnapshot()) { |
50 |
|
|
51 |
< |
Globals* simParams = info->getSimParams(); |
51 |
> |
simParams = info->getSimParams(); |
52 |
|
|
53 |
|
if (simParams->haveDt()) { |
54 |
|
dt = simParams->getDt(); |
62 |
|
if (simParams->haveRunTime()) { |
63 |
|
runTime = simParams->getRunTime(); |
64 |
|
} else { |
65 |
< |
|
65 |
> |
sprintf(painCave.errMsg, |
66 |
> |
"Integrator Error: runTime is not set\n"); |
67 |
> |
painCave.isFatal = 1; |
68 |
> |
simError(); |
69 |
|
} |
70 |
|
// set the status, sample, and thermal kick times |
71 |
|
if (simParams->haveSampleTime()){ |
90 |
|
currentSnapshot_->setTime(0.0); |
91 |
|
} |
92 |
|
|
93 |
< |
//create a default a ForceManager |
94 |
< |
//if the subclass want to using different ForceManager, use setForceManager |
93 |
> |
//create a default ForceManager |
94 |
> |
//if the subclass wants to use a different ForceManager, use setForceManager |
95 |
|
forceMan_ = new ForceManager(info); |
96 |
|
|
97 |
+ |
//set the force manager for thermodynamic integration if specified |
98 |
+ |
if (simParams->getUseSolidThermInt() || simParams->getUseLiquidThermInt()){ |
99 |
+ |
ThermoIntegrationForceManager* thermoForce_ |
100 |
+ |
= new ThermoIntegrationForceManager(info); |
101 |
+ |
setForceManager(thermoForce_); |
102 |
+ |
} |
103 |
+ |
|
104 |
|
// check for the temperature set flag (velocity scaling) |
105 |
|
if (simParams->haveTempSet()) { |
106 |
|
needVelocityScaling = simParams->getTempSet(); |
128 |
|
delete velocitizer_; |
129 |
|
|
130 |
|
delete dumpWriter; |
121 |
– |
delete eorWriter; |
131 |
|
delete statWriter; |
132 |
+ |
delete restWriter; |
133 |
|
} |
134 |
|
|
135 |
|
|