00001 /** 00002 COPYRIGHT DISCLAIMER 00003 00004 Vincent Le Guilloux, Peter Schmidtke and Pierre Tuffery, hereby 00005 disclaim all copyright interest in the program “fpocket” (which 00006 performs protein cavity detection) written by Vincent Le Guilloux and Peter 00007 Schmidtke. 00008 00009 Vincent Le Guilloux 28 November 2008 00010 Peter Schmidtke 28 November 2008 00011 Pierre Tuffery 28 November 2008 00012 00013 GNU GPL 00014 00015 This file is part of the fpocket package. 00016 00017 fpocket is free software: you can redistribute it and/or modify 00018 it under the terms of the GNU General Public License as published by 00019 the Free Software Foundation, either version 3 of the License, or 00020 (at your option) any later version. 00021 00022 fpocket is distributed in the hope that it will be useful, 00023 but WITHOUT ANY WARRANTY; without even the implied warranty of 00024 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00025 GNU General Public License for more details. 00026 00027 You should have received a copy of the GNU General Public License 00028 along with fpocket. If not, see <http://www.gnu.org/licenses/>. 00029 00030 **/ 00031 00032 #ifndef DH_ASA 00033 #define DH_ASA 00034 00035 00036 /* Maximal distance between two vertices in order to belong to the same 00037 * pocket (single linkage clustering) */ 00038 00039 00040 /* -----------------------------INCLUDES--------------------------------------*/ 00041 00042 #include <math.h> 00043 #include <stdio.h> 00044 #include <stdlib.h> 00045 #include <string.h> 00046 #include <time.h> 00047 #include <ctype.h> 00048 00049 #include "rpdb.h" 00050 #include "voronoi.h" 00051 00052 #include "pocket.h" 00053 #include "psorting.h" 00054 #include "cluster.h" 00055 #include "refine.h" 00056 00057 #include "fparams.h" 00058 #include "memhandler.h" 00059 00060 00061 #define M_NSPIRAL 100 00062 #define M_PADDING 1.0 00063 #define M_PROBE_SIZE 1.4 00064 #define M_PROBE_SIZE2 2.2 00065 #define PI 3.1415926535897931 00066 00067 /* ---------------------- PUBLIC STRUCTURES ----------------------------------*/ 00068 00069 00070 00071 00072 int atom_not_in_list(s_atm *a,s_atm **atoms,int natoms); 00073 void set_ASA(s_desc *desc,s_pdb *pdb, s_vvertice **tvert,int nvert); 00074 int *get_unique_atoms(s_vvertice **tvert,int nvert, int *n_ua,s_atm **p,int na); 00075 float *get_points_on_sphere(int nop); 00076 int *get_surrounding_atoms_idx(s_vvertice **tvert,int nvert,s_pdb *pdb, int *n_sa); 00077 00078 #endif
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