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ATC version 2.0, date: Aug28

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10695 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
rjones
2013-08-28 22:16:54 +00:00
parent 4df2113a80
commit 8d6d4e9289
29 changed files with 220 additions and 621 deletions
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16
lib/atc/ATC_Method.cpp
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@ -699,6 +699,8 @@ pecified
<TT> fix_modify AtC internal_atom_integrate on </TT>
\section description
Has AtC perform time integration for the atoms in the group on which it operates. This does not include boundary atoms.
\section restrictions
AtC must be created before any fixes doing time integration. It must be on for coupling methods which impose constraints on velocities during the first verlet step, e.g. control momentum glc_velocity.
\section default
on for coupling methods, off for post-processors
off
@ -1503,16 +1505,17 @@ pecified
}
}
//--------------------------------------------------------
void ATC_Method::init_integrate_velocity()
void ATC_Method::init_integrate()
{
atomTimeIntegrator_->init_integrate_velocity(dt());
ghostManager_.init_integrate_velocity(dt());
}
//--------------------------------------------------------
void ATC_Method::init_integrate_position()
{
// account for other fixes doing time integration
interscaleManager_.fundamental_force_reset(LammpsInterface::ATOM_VELOCITY);
atomTimeIntegrator_->init_integrate_position(dt());
ghostManager_.init_integrate_position(dt());
// account for other fixes doing time integration
interscaleManager_.fundamental_force_reset(LammpsInterface::ATOM_POSITION);
}
//-------------------------------------------------------------------
void ATC_Method::post_init_integrate()
@ -1564,6 +1567,8 @@ pecified
{
atomTimeIntegrator_->final_integrate(dt());
ghostManager_.final_integrate(dt());
// account for other fixes doing time integration
interscaleManager_.fundamental_force_reset(LammpsInterface::ATOM_VELOCITY);
}
//-------------------------------------------------------------------
void ATC_Method::post_final_integrate()
@ -1577,7 +1582,6 @@ pecified
{
localStep_ += 1;
}
//--------------------------------------------------------------
void ATC_Method::finish()
{