PAPRECA hybrid off-lattice kMC/MD simulator  2.0.0 (17 September 2024)
papreca.h
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1 /*----------------------------------------------------------------------------------------
2 PAPRECA hybrid off-lattice kinetic Monte Carlo/Molecular dynamics simulator.
3 Copyright (C) 2024 Stavros Ntioudis, James P. Ewen, Daniele Dini, and C. Heath Turner
4 
5 This program is free software; you can redistribute it and/or
6 modify it under the terms of the GNU General Public License
7 as published by the Free Software Foundation; either version 2
8 of the License, or (at your option) any later version.
9 
10 This program is distributed in the hope that it will be useful,
11 but WITHOUT ANY WARRANTY; without even the implied warranty of
12 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13 GNU General Public License for more details.
14 
15 You should have received a copy of the GNU General Public License
16 along with this program; if not, write to the Free Software
17 Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
18 ----------------------------------------------------------------------------------------*/
19 
22 
23 #ifndef PAPRECA_H
24 #define PAPRECA_H
25 
26 //Papreca Library headers
28 #include "papreca_error.h"
29 
30 #include "rates_calc.h"
31 #include "geometry_calc.h"
32 #include "utilities.h"
33 #include "lammps_wrappers.h"
34 #include "mpi_wrappers.h"
35 
36 #include "bond.h"
37 #include "debug.h"
38 
39 #include "event.h"
40 #include "event_list.h"
41 #include "event_detect.h"
42 #include "event_select.h"
43 #include "event_execute.h"
44 
45 #include "sim_clock.h"
46 
47 #include "papreca_config.h"
48 #include "input_file.h"
49 #include "export_files.h"
50 
51 #include "equilibration.h"
53 
54 #endif
Declarations for PAPRECA::Bond.
Functions that can potentially be useful for debugging purposes. These function are not used in the m...
Declarations for functions equilibrate the system (i.e., Molecular Dynamics runs, system minimization...
Declarations for PAPRECA:Event class and its children classes.
Declarations for functions that detect predefined events.
Declarations for functions that execute events.
Declarations of PredefinedEvent classes.
Declarations for functions that (stochastically) select events for execution.
Declarations of export File classes.
Header for geometry calculation functions (e.g., film height, interference).
Declarations of functions related to the reading of the PAPRECA input file, and the initialization of...
Declarations for LAMMPS wrapper functions.
Wrapper functions of MPI protocol functions.
Declarations for PAPRECA::PaprecaConfig class storing settings and global variables.
Functions that enable the communication of error/warning messages to the terminal and coordinate the ...
Includes functions used to calculate the rates of predefined events. All functions return rates in Hz...
Declarations for functions that (stochastically) advance the simulation time.
Utility functions (e.g., for arrays, strings etc.) and typedefs used in papreca.cpp main and in the o...