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ATC version 2.0, date: Aug21

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10638 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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rjones
2013-08-21 23:06:07 +00:00
parent 0f69054d68
commit d77ab2f96a
161 changed files with 3811 additions and 2548 deletions
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74
lib/atc/TimeIntegrator.cpp
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@ -5,6 +5,80 @@
namespace ATC {
//--------------------------------------------------------
//--------------------------------------------------------
// Class AtomTimeIntegratorType
//--------------------------------------------------------
//--------------------------------------------------------
//--------------------------------------------------------
// Constructor
//--------------------------------------------------------
AtomTimeIntegratorType::AtomTimeIntegratorType(ATC_Method * atc, AtomType atomType) :
atc_(atc),
atomType_(atomType),
mass_(NULL),
position_(NULL),
velocity_(NULL),
force_(NULL)
{
// do nothing
}
//--------------------------------------------------------
// construct_transfers
// sets/constructs all required dependency managed data
//--------------------------------------------------------
void AtomTimeIntegratorType::construct_transfers()
{
InterscaleManager & interscaleManager(atc_->interscale_manager());
mass_ = interscaleManager.fundamental_atom_quantity(LammpsInterface::ATOM_MASS,atomType_);
position_ = interscaleManager.fundamental_atom_quantity(LammpsInterface::ATOM_POSITION,atomType_);
velocity_ = interscaleManager.fundamental_atom_quantity(LammpsInterface::ATOM_VELOCITY,atomType_);
force_ = interscaleManager.fundamental_atom_quantity(LammpsInterface::ATOM_FORCE,atomType_);
}
//--------------------------------------------------------
// initial_integrate_velocity
// velocity update in first part of velocity-verlet
//--------------------------------------------------------
void AtomTimeIntegratorType::init_integrate_velocity(double dt)
{
const DENS_MAT & m(mass_->quantity());
_deltaQuantity_ = force_->quantity();
_deltaQuantity_ /= m;
_deltaQuantity_ *= 0.5*dt;
(*velocity_) += _deltaQuantity_;
}
//--------------------------------------------------------
// initial_integrate_position
// position update in first part of velocity-verlet
//--------------------------------------------------------
void AtomTimeIntegratorType::init_integrate_position(double dt)
{
_deltaQuantity_ = velocity_->quantity();
_deltaQuantity_ *= dt;
(*position_) += _deltaQuantity_;
}
//--------------------------------------------------------
// final_integrate
// velocity update in second part of velocity-verlet
//--------------------------------------------------------
void AtomTimeIntegratorType::final_integrate(double dt)
{
const DENS_MAT & m(mass_->quantity());
_deltaQuantity_ = force_->quantity();
_deltaQuantity_ /= m;
_deltaQuantity_ *= 0.5*dt;
(*velocity_) += _deltaQuantity_;
}
//--------------------------------------------------------
//--------------------------------------------------------
// Class TimeIntegrator