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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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11
lib/atc/ATC_CouplingMass.h
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@ -8,6 +8,7 @@
// Other headers
#include <map>
#include <string>
namespace ATC {
@ -53,12 +54,13 @@ namespace ATC {
/** prior to exchange */
virtual void pre_exchange();
virtual void reset_atoms() { resetNlocal_=true;}
/** first time, before atomic integration */
virtual void pre_init_integrate();
#ifdef OBSOLETE
/** first time, after atomic velocity but before position integration */
virtual void mid_init_integrate();
/** first time, after atomic integration */
virtual void post_init_integrate();
#endif
/** second time, after atomic integration */
virtual void post_final_integrate();
@ -95,9 +97,8 @@ namespace ATC {
Array2D<bool> speciesMask_;
// Add in fields for restarting
virtual void read_restart_data(string fileName_, RESTART_LIST & data);
virtual void write_restart_data(string fileName_, RESTART_LIST & data);
void pack_species_fields(RESTART_LIST & data);
virtual void read_restart_data(std::string fileName_, RESTART_LIST & data);
virtual void write_restart_data(std::string fileName_, RESTART_LIST & data);
// DATA structures for tracking individual species and molecules
FIELD_POINTERS atomicFields_;