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00020 #ifndef PCHAIN_H
00021 #define PCHAIN_H
00022
00023 #include "PLibraries.h"
00024
00025
00026
00027
00028
00029
00030
00031 #define NUM_BACKBONE_ATOMS 3
00032 #define LENGTH_C_N 1.33017
00033 #define ANGLE_C_N_CA 121.254
00034 #define ANGLE_CA_C_N 116.606
00035
00036 #define ANGLE_O_C_N 123.5
00037 #define LENGTH_CA_C 1.51
00038 #define LENGTH_O_C 1.24
00039 #define LENGTH_N_CA 1.45
00040
00041 #define COLLISION_THRESHOLD 0.75
00042 #define PI 3.14159265
00043
00044
00045
00046 #define isBackbone(x) ((x) == PID::N || (x) == PID::C_ALPHA || (x) == PID::C)
00047 #define isBackboneOrOxy(x) (isBackbone(x) || (x) == PID::O)
00048
00049
00054 namespace PID {
00055
00056
00057 static const string C = "C";
00058 static const string C_ALPHA = "CA";
00059 static const string C_BETA = "CB";
00060 static const string O = "O";
00061 static const string N = "N";
00062 static const string S = "S";
00063
00064
00065 static string BACKBONE = "backbone";
00066 static string SIDECHAIN = "sidechain";
00067
00068
00069 static const string ALA = "ALA";
00070 static const string ARG = "ARG";
00071 static const string ASN = "ASN";
00072 static const string ASP = "ASP";
00073 static const string BACKBONE_RES = "BBR";
00074 static const string CB_RES = "CBR";
00075 static const string CYS = "CYS";
00076 static const string GLN = "GLN";
00077 static const string GLU = "GLU";
00078 static const string GLY = "GLY";
00079 static const string HIS = "HIS";
00080 static const string ILE = "ILE";
00081 static const string LEU = "LEU";
00082 static const string LYS = "LYS";
00083 static const string MET = "MET";
00084 static const string PHE = "PHE";
00085 static const string PRO = "PRO";
00086 static const string SER = "SER";
00087 static const string THR = "THR";
00088 static const string TRP = "TRP";
00089 static const string TYR = "TYR";
00090 static const string VAL = "VAL";
00091
00092
00093
00094
00095
00096
00097 static const char ALA_C = 'A';
00098 static const char ARG_C = 'R';
00099 static const char ASN_C = 'N';
00100 static const char ASP_C = 'D';
00101 static const char CYS_C = 'C';
00102 static const char GLN_C = 'Q';
00103 static const char GLU_C = 'E';
00104 static const char GLY_C = 'G';
00105 static const char HIS_C = 'H';
00106 static const char ILE_C = 'I';
00107 static const char LEU_C = 'L';
00108 static const char LYS_C = 'K';
00109 static const char MET_C = 'M';
00110 static const char PHE_C = 'F';
00111 static const char PRO_C = 'P';
00112 static const char SER_C = 'S';
00113 static const char THR_C = 'T';
00114 static const char TRP_C = 'W';
00115 static const char TYR_C = 'Y';
00116 static const char VAL_C = 'V';
00117 };
00118
00119 #endif