git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
@ -14,12 +14,12 @@
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This program is free software; you can redistribute it and/or
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modify it under the terms of the GNU General Public License as
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published by the Free Software Foundation; either version 2 of
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published by the Free Software Foundation; either version 2 of
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the License, or (at your option) any later version.
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This program is distributed in the hope that it will be useful,
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but WITHOUT ANY WARRANTY; without even the implied warranty of
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
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See the GNU General Public License for more details:
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<http://www.gnu.org/licenses/>.
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----------------------------------------------------------------------*/
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@ -29,10 +29,10 @@
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#include "reaxc_types.h"
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int Init_Output_Files( reax_system*, control_params*,
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output_controls*, mpi_datatypes*, char* );
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int Close_Output_Files( reax_system*, control_params*,
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output_controls*, mpi_datatypes* );
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int Init_Output_Files( reax_system*, control_params*,
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output_controls*, mpi_datatypes*, char* );
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int Close_Output_Files( reax_system*, control_params*,
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output_controls*, mpi_datatypes* );
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void Print_Box( simulation_box*, char*, FILE* );
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@ -54,63 +54,63 @@ void Print_Charges( reax_system* );
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void Print_Bonds( reax_system*, reax_list*, char* );
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void Print_Bond_List2( reax_system*, reax_list*, char* );
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void Print_Total_Force( reax_system*, simulation_data*, storage* );
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void Output_Results( reax_system*, control_params*, simulation_data*,
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reax_list**, output_controls*, mpi_datatypes* );
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void fixbond( reax_system*, control_params*, simulation_data*,
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reax_list**, output_controls*, mpi_datatypes* );
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void fixspecies( reax_system*, control_params*, simulation_data*,
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reax_list**, output_controls*, mpi_datatypes* );
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void Output_Results( reax_system*, control_params*, simulation_data*,
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reax_list**, output_controls*, mpi_datatypes* );
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void fixbond( reax_system*, control_params*, simulation_data*,
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reax_list**, output_controls*, mpi_datatypes* );
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void fixspecies( reax_system*, control_params*, simulation_data*,
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reax_list**, output_controls*, mpi_datatypes* );
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#if defined(DEBUG_FOCUS) || defined(TEST_FORCES) || defined(TEST_ENERGY)
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#if defined(DEBUG_FOCUS) || defined(TEST_FORCES) || defined(TEST_ENERGY)
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void Debug_Marker_Bonded( output_controls*, int );
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void Debug_Marker_Nonbonded( output_controls*, int );
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void Print_Near_Neighbors_List( reax_system*, reax_list**, control_params*,
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simulation_data*, output_controls* );
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void Print_Far_Neighbors_List( reax_system*, reax_list**, control_params*,
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simulation_data*, output_controls* );
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void Print_Bond_List( reax_system*, control_params*, simulation_data*,
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reax_list**, output_controls* );
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/*void Dummy_Printer( reax_system*, control_params*, simulation_data*,
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storage*, reax_list**, output_controls* );
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void Print_Bond_Orders( reax_system*, control_params*, simulation_data*,
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storage*, reax_list**, output_controls* );
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void Print_Bond_Forces( reax_system*, control_params*, simulation_data*,
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storage*, reax_list**, output_controls* );
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void Print_LonePair_Forces( reax_system*, control_params*, simulation_data*,
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storage*, reax_list**, output_controls* );
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void Print_OverUnderCoor_Forces( reax_system*, control_params*,
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simulation_data*, storage*, reax_list**,
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output_controls* );
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void Print_Three_Body_Forces( reax_system*, control_params*, simulation_data*,
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storage*, reax_list**, output_controls* );
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void Print_Hydrogen_Bond_Forces( reax_system*, control_params*,
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simulation_data*, storage*, reax_list**,
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output_controls* );
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void Print_Four_Body_Forces( reax_system*, control_params*, simulation_data*,
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storage*, reax_list**, output_controls* );
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void Print_vdW_Coulomb_Forces( reax_system*, control_params*,
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simulation_data*, storage*, reax_list**,
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output_controls* );
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void Print_Total_Force( reax_system*, control_params*, simulation_data*,
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storage*, reax_list**, output_controls* );
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void Compare_Total_Forces( reax_system*, control_params*, simulation_data*,
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void Print_Near_Neighbors_List( reax_system*, reax_list**, control_params*,
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simulation_data*, output_controls* );
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void Print_Far_Neighbors_List( reax_system*, reax_list**, control_params*,
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simulation_data*, output_controls* );
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void Print_Bond_List( reax_system*, control_params*, simulation_data*,
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reax_list**, output_controls* );
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/*void Dummy_Printer( reax_system*, control_params*, simulation_data*,
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storage*, reax_list**, output_controls* );
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void Print_Bond_Orders( reax_system*, control_params*, simulation_data*,
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storage*, reax_list**, output_controls* );
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void Print_Bond_Forces( reax_system*, control_params*, simulation_data*,
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storage*, reax_list**, output_controls* );
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void Print_LonePair_Forces( reax_system*, control_params*, simulation_data*,
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storage*, reax_list**, output_controls* );
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void Print_OverUnderCoor_Forces( reax_system*, control_params*,
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simulation_data*, storage*, reax_list**,
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output_controls* );
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void Print_Three_Body_Forces( reax_system*, control_params*, simulation_data*,
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storage*, reax_list**, output_controls* );
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void Print_Hydrogen_Bond_Forces( reax_system*, control_params*,
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simulation_data*, storage*, reax_list**,
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output_controls* );
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void Print_Four_Body_Forces( reax_system*, control_params*, simulation_data*,
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storage*, reax_list**, output_controls* );
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void Print_vdW_Coulomb_Forces( reax_system*, control_params*,
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simulation_data*, storage*, reax_list**,
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output_controls* );
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void Print_Total_Force( reax_system*, control_params*, simulation_data*,
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storage*, reax_list**, output_controls* );
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void Compare_Total_Forces( reax_system*, control_params*, simulation_data*,
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storage*, reax_list**, output_controls* );*/
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//void Print_Total_Force( reax_system*, control_params* );
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void Print_Force_Files( reax_system*, control_params*, simulation_data*,
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storage*, reax_list**, output_controls*,
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mpi_datatypes * );
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void Print_Force_Files( reax_system*, control_params*, simulation_data*,
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storage*, reax_list**, output_controls*,
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mpi_datatypes * );
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//void Init_Force_Test_Functions( );
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int fn_qsort_intcmp( const void *, const void * );
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int fn_qsort_intcmp( const void *, const void * );
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void Print_Far_Neighbors_List( reax_system*, reax_list**, control_params*,
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simulation_data*, output_controls* );
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void Print_Far_Neighbors_List( reax_system*, reax_list**, control_params*,
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simulation_data*, output_controls* );
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void Print_Near_Neighbors_List( reax_system*, reax_list**, control_params*,
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simulation_data*, output_controls* );
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simulation_data*, output_controls* );
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void Print_Bond_List( reax_system*, control_params*, simulation_data*,
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reax_list**, output_controls*);
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void Print_Bond_List( reax_system*, control_params*, simulation_data*,
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reax_list**, output_controls*);
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#endif
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#endif
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