event_execute.h

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/*----------------------------------------------------------------------------------------
PAPRECA hybrid off-lattice kinetic Monte Carlo/Molecular dynamics simulator.
Copyright (C) 2024 Stavros Ntioudis, James P. Ewen, Daniele Dini, and C. Heath Turner
 
This program is free software; you can redistribute it and/or
modify it under the terms of the GNU General Public License
as published by the Free Software Foundation; either version 2
of the License, or (at your option) any later version.
 
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
GNU General Public License for more details.
 
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301, USA.
----------------------------------------------------------------------------------------*/
 
 
#ifndef EVENT_EXECUTE_H
#define EVENT_EXECUTE_H
 
//System Headers
#include <vector>
#include <mpi.h>
 
 
//LAMMPS headers
#include "lammps.h"
#include "pointers.h"
 
//KMC headers
#include "bond.h"
#include "event.h"
#include "event_list.h"
#include "event_select.h"
#include "sim_clock.h"
#include "papreca_config.h"
#include "papreca_error.h"
#include "utilities.h"
 
namespace PAPRECA{
    
    //Formation events
    void fillFormTransferDataArr( BondForm *bond_form , int *form_data );
    void deserializeFormTransferDataArr( int *form_data , int &bond_type , int &delete_atoms );
    void executeBondForm( LAMMPS_NS::LAMMPS *lmp , PaprecaConfig &papreca_config , int &KMC_loopid , double &time , const int &proc_id , const int &nprocs , const int &event_proc , Event *selected_event );
    
    //Bond-breaking events
    void executeBondBreak( LAMMPS_NS::LAMMPS *lmp , PaprecaConfig &papreca_config , int &KMC_loopid , double &time , const int &proc_id , const int &nprocs , const int &event_proc , Event *selected_event , ATOM2BONDS_MAP &atomID2bonds );
    
    //Deposition events
    void fillDepoDataTransfArr( double *depo_data , Deposition *depo );
    void deserializeDepoTransfData( double *depo_data , double *site_pos , double *rot_pos , double &rot_theta , double &insertion_vel );
    void executeDeposition( LAMMPS_NS::LAMMPS *lmp , int &KMC_loopid , double &time , PaprecaConfig &papreca_config , const int &proc_id , const int &nprocs , const int &event_proc , Event *selected_event );
    
    //Diffusion events
    void fillIntegerDiffDataTransfArray( int *diff_intdata , Diffusion *diff );
    void fillDoubleDiffDataTransfArray( double *diff_doubledata , Diffusion *diff );
    void deserializeIntegerDiffDataArr( int *diff_intdata , int &parent_type , int &is_displacive , int &diffused_type );
    void deserializeDoubleDiffDataArr( double *diff_doubledata , double *vac_pos , double &insertion_vel );
    void executeDiffusion( LAMMPS_NS::LAMMPS *lmp , int &KMC_loopid , double &time , PaprecaConfig &papreca_config , const int &proc_id , const int &nprocs , const int &event_proc , Event *selected_event );
    
    //Monoatomic desorption events
    void executeMonoatomicDesorption( LAMMPS_NS::LAMMPS *lmp , PaprecaConfig &papreca_config , int &KMC_loopid , double &time , const int &proc_id , const int &nprocs , const int &event_proc , Event *selected_event );
    
    //General event execution functions
    void printStepInfo( PaprecaConfig &papreca_config , const int &KMC_loopid , const double &time , const double &film_height , const double &proc_rates_sum );
    void executeEvent( LAMMPS_NS::LAMMPS *lmp , int &KMC_loopid , double &time , PaprecaConfig &papreca_config , const int &proc_id , const int &nprocs , const int &event_proc , const int &event_num , char *event_type , std::vector< Event* > &events_local , ATOM2BONDS_MAP &atomID2bonds );
    int selectAndExecuteEvent( LAMMPS_NS::LAMMPS *lmp , int &KMC_loopid , double &time , char *event_type , int &proc_id , int &nprocs , PaprecaConfig &papreca_config , std::vector< Event* > &events_local , ATOM2BONDS_MAP &atomID2bonds , double &film_height );
 
}//end of PAPRECA namespace 
 
 
#endif