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ATC version 2.0, date: Nov20

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12757 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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jatempl
2014-11-20 18:59:03 +00:00
parent 2fecb0f4b8
commit ac5973073f
69 changed files with 5895 additions and 2159 deletions
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10
lib/atc/ATC_CouplingMomentumEnergy.cpp
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@ -3,6 +3,7 @@
#include "KinetoThermostat.h"
#include "ATC_Error.h"
#include "PrescribedDataManager.h"
#include "FieldManager.h"
// Other Headers
#include <vector>
@ -181,11 +182,14 @@ namespace ATC {
"NodalAtomicDisplacement");
}
// always need kinetic energy
// always need fluctuating velocity and kinetic energy
FtaShapeFunctionProlongation * atomicMeanVelocity = new FtaShapeFunctionProlongation(this,&fields_[VELOCITY],shpFcn_);
interscaleManager_.add_per_atom_quantity(atomicMeanVelocity,
"AtomicMeanVelocity");
AtomicEnergyForTemperature * atomicTwiceKineticEnergy = new TwiceFluctuatingKineticEnergy(this);
field_to_prolongation_name(VELOCITY));
FieldManager fieldManager(this);
PerAtomQuantity<double> * fluctuatingAtomicVelocity = fieldManager.per_atom_quantity("AtomicFluctuatingVelocity"); // also creates ProlongedVelocity
AtomicEnergyForTemperature * atomicTwiceKineticEnergy = new TwiceKineticEnergy(this,fluctuatingAtomicVelocity);
AtomicEnergyForTemperature * atomEnergyForTemperature = NULL;
// Appropriate per-atom quantity based on desired temperature definition