mdcore: /home/pedro/work/mdcore/src/angle.h Source File

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00001 /*******************************************************************************
00002  * This file is part of mdcore.
00003  * Coypright (c) 2010 Pedro Gonnet (pedro.gonnet@durham.ac.uk)
00004  * 
00005  * This program is free software: you can redistribute it and/or modify
00006  * it under the terms of the GNU Lesser General Public License as published
00007  * by the Free Software Foundation, either version 3 of the License, or
00008  * (at your option) any later version.
00009  * 
00010  * This program is distributed in the hope that it will be useful,
00011  * but WITHOUT ANY WARRANTY; without even the implied warranty of
00012  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00013  * GNU General Public License for more details.
00014  * 
00015  * You should have received a copy of the GNU Lesser General Public License
00016  * along with this program.  If not, see <http://www.gnu.org/licenses/>.
00017  * 
00018  ******************************************************************************/
00019 
00020 /* angle error codes */
00021 #define angle_err_ok                    0
00022 #define angle_err_null                  -1
00023 #define angle_err_malloc                -2
00024 
00025 
00027 extern int angle_err;
00028 
00029 
00031 struct angle {
00032 
00033     /* ids of particles involved */
00034     int i, j, k;
00035     
00036     /* id of the potential. */
00037     int pid;
00038     
00039     };
00040     
00041 
00042 /* associated functions */
00043 int angle_eval ( struct angle *a , int N , struct engine *e , double *epot_out );
00044 int angle_evalf ( struct angle *a , int N , struct engine *e , FPTYPE *f , double *epot_out );
00045 int angle_eval_mod ( struct angle *a , int N , int nr_threads , int cid_mod , struct engine *e , double *epot_out );
00046 int angle_eval_div ( struct angle *a , int N , int nr_threads , int cid_div , struct engine *e , double *epot_out );