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82 lines
3.6 KiB
C
82 lines
3.6 KiB
C
/*
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* Copyright <2012> <Vincent Le Guilloux,Peter Schmidtke, Pierre Tuffery>
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* Copyright <2013-2018> <Peter Schmidtke, Vincent Le Guilloux>
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Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
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The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
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THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
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*/
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#ifndef DH_AA
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#define DH_AA
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#include <stdio.h>
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#include <stdlib.h>
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#include <string.h>
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#include <ctype.h>
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/* ------------------------------MACROS---------------------------------------*/
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#define M_NB_AA 20 /**< number of amino acid macros*/
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#define M_ALA_IDX 0 /**< 0 for ALA*/
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#define M_ARG_IDX 1 /**< 1 for ARG*/
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#define M_ASN_IDX 2 /**< 2 for ASN*/
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#define M_ASP_IDX 3 /**< 3 for ASP*/
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#define M_CYS_IDX 4 /**< 4 for CYS*/
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#define M_GLN_IDX 5 /**< 5 for GLN*/
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#define M_GLU_IDX 6 /**< 6 for GLU*/
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#define M_GLY_IDX 7 /**< 7 for GLY*/
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#define M_HIS_IDX 8 /**< 8 for HIS*/
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#define M_ILE_IDX 9 /**< 9 for ILE*/
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#define M_LEU_IDX 10 /**< 10 for LEU*/
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#define M_LYS_IDX 11 /**< 11 for LYS*/
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#define M_MET_IDX 12 /**< 12 for MET*/
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#define M_PHE_IDX 13 /**< 13 for PHE*/
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#define M_PRO_IDX 14 /**< 14 for PRO*/
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#define M_SER_IDX 15 /**< 15 for SER*/
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#define M_THR_IDX 16 /**< 16 for THR*/
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#define M_TRP_IDX 17 /**< 17 for TRP*/
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#define M_TYR_IDX 18 /**< 18 for TYR*/
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#define M_VAL_IDX 19 /**< 19 for VAL*/
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/* --------------------------- PUBLIC STRUCTURES ------------------------------*/
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/**
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A structure for the modelisation of an amino acid
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*/
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typedef struct s_amino_a
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{
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char name3[4] ; /**< name of the amino-acid (3 letter code)*/
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char code ; /**< one letter code for the amino acid*/
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float mw ; /**< molecular weight of the amino acid*/
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float volume; /**< volume score for each aa taken from http://www.info.univ-angers.fr/~gh/Idas/proprietes.htm*/
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float hydrophobicity; /**< hydrophobicity score for each aa taken from Monera & al. Journal of Protein Science 1, 319-329 (1995)*/
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int charge, /**< crude net charge of each amino acid in pH 7*/
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polarity, /**< polarity of each aa taken from http://www.info.univ-angers.fr/~gh/Idas/proprietes.htm*/
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func_grp ; /**< funct. groups of each aa taken from http://www.info.univ-angers.fr/~gh/Idas/proprietes.htm*/
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} s_amino_a ;
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/* -----------------------------PROTOTYPES------------------------------------*/
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int get_aa_index(const char *name) ;
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char* get_aa_name3(const int index) ;
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float get_aa_mw(const char *name) ;
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float get_aa_volume_score(const char *name) ;
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float get_aa_hydrophobicity_score(const char *name) ;
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int get_aa_charge(const char *name) ;
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int get_aa_polarity(const char *name) ;
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int get_aa_func_grp(const char *name) ;
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float get_volume_score_from_idx(int aa_index) ;
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float get_hydrophobicity_score_from_idx(int aa_index) ;
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int get_charge_from_idx(int aa_index) ;
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int get_polarity_from_idx(int aa_index) ;
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int get_func_grp_from_idx(int aa_index) ;
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#endif
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