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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
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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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18
lib/atc/ATC_Coupling.h
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@ -61,27 +61,25 @@ namespace ATC {
/** pre integration run */
virtual void initialize();
/** flags whether a methods reset is required */
virtual bool reset_methods() const;
/** post integration run : called at end of run or simulation */
virtual void finish();
/** first time, before atomic integration */
virtual void pre_init_integrate();
/** Predictor phase, executed between velocity and position Verlet */
virtual void mid_init_integrate();
/** Predictor phase, Verlet first step for velocity and position */
virtual void init_integrate();
/** Predictor phase, executed after Verlet */
virtual void post_init_integrate();
#ifdef OBSOLETE
/** Corrector phase, executed before Verlet */
virtual void pre_final_integrate(){};
#endif
/** Corrector phase, executed after Verlet*/
virtual void post_final_integrate();
#ifdef OBSOLETE
{lammpsInterface_->computes_addstep(lammpsInterface_->ntimestep()+1);};
#endif
/** pre/post atomic force calculation in minimize */
virtual void min_pre_force(){};
virtual void min_post_force(){};
@ -446,6 +444,8 @@ namespace ATC {
FIELDS rhs_; // for pde
FIELDS rhsAtomDomain_; // for thermostat
FIELDS boundaryFlux_; // for thermostat & rhs pde
// DATA structures for tracking individual species and molecules
FIELD_POINTERS atomicFields_;
/*@}*/
// workspace variables