MTK++ Latest version: 0.2.0

constants.h
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00001 
00033 #ifndef CONSTANTS_H
00034 #define CONSTANTS_H
00035 
00036 #ifdef __INTEL_COMPILER
00037 
00038 // remark #177: variable was declared but never referenced
00039 #pragma warning(disable:177)
00040 
00041 // remark #181: argument is incompatible with corresponding format string conversion
00042 #pragma warning(disable:181)
00043 
00044 // remark #304: access control not specified ("public" by default)
00045 #pragma warning(disable:304)
00046 
00047 // remark #383: value copied to temporary, reference to temporary used
00048 #pragma warning(disable:383)
00049 
00050 // remark #424: extra ";" ignored
00051 #pragma warning(disable:424)
00052 
00053 // remark #593: variable was set but never used
00054 #pragma warning(disable:593)
00055 
00056 // remark #810: conversion from "double" to "int" may lose significant bits
00057 #pragma warning(disable:810)
00058 
00059 // remark #869: parameter was never referenced
00060 #pragma warning(disable:869)
00061 
00062 // remark #981: operands are evaluated in unspecified order
00063 #pragma warning(disable:981)
00064 
00065 // warning #1125: virtual function override intended?
00066 #pragma warning(disable:1125)
00067 
00068 // remark #1418: external function definition with no prior declaration
00069 #pragma warning(disable:1418)
00070 
00071 // remark #1572: floating-point equality and inequality comparisons are unreliable
00072 // disabled -> everyone knows it, the parser passes this problem
00073 //             deliberately to the user
00074 #pragma warning(disable:1572)
00075 
00076 // remark #1599: declaration hides variable "t"
00077 #pragma warning(disable:1599)
00078 
00079 // remark #2259: non-pointer conversion from "double" to "int" may lose significant bits
00080 #pragma warning(disable:2259)
00081 
00082 #endif
00083 
00084 #include <math.h>
00085 namespace MTKpp
00086 {
00088     //            MTK++ defines                //
00090 
00091 // C99 Compliant compiler
00092 #ifdef C99_OK
00093 #define ULONG_KIND unsigned long long
00094 #define LONG_KIND long long
00095 #define ULONGLONG_MAX 0xffffffffffffffffLLU
00096 #define LONGLONG_MAX 0x7fffffffffffffffLL
00097 #define LONGLONG_MIN (-LONGLONG_MAX - 1LL)
00098 #endif
00099 
00100 #ifndef C99_OK
00101 #define ULONG_KIND unsigned long
00102 #define LONG_KIND long
00103 #endif
00104 
00106     //           Constant numbers              //
00108 
00110 #ifdef C99_OK
00111     const unsigned int MAXATOMS = 100000;
00112 #endif
00113 
00114 #ifndef C99_OK
00115     const unsigned int MAXATOMS = 1000;
00116 #endif
00117 
00119     const double BIGNUM = 1.e12;
00120 
00122     const double APPROXZERO = 1.e-6;
00123 
00125     const double PI = 3.14159265359;
00126 
00128     const double PIt2 = PI * 2;
00129 
00131     //const double PIto3over2 = pow(PI, 1.5);
00132 
00134     const double INVPI = 1.0/PI;
00135 
00137     const double RAD2DEG = 180.0/PI;
00138 
00140     const double DEG2RAD = 1.0/RAD2DEG;
00141 
00143     const double ANG2BOHR = 0.529177249;
00144 
00146     const double BOHR2ANG = 1.0/ANG2BOHR;
00147 
00149     const double H2KCALMOL = 627.5095;
00150 
00152     const double E2KCAL = 18.2223;
00153 
00163     const double HB2TOKCALMOLA2 = H2KCALMOL*BOHR2ANG*BOHR2ANG;
00164 
00169     const double BONDTOLERANCE = 0.4;
00170 
00172     const double SP2ANGLE = 115.0;
00173 
00175     const double SPANGLE = 160.0;
00176 
00178     const double AMBIGUOUSANGLE = 122.0;
00179 
00181     const int MESSAGE = 0;
00182 
00184     //const int ERROR = 1;
00185     const int MTK_ERROR = 1;
00186 
00188     const int WARNING = 2;
00189 
00191     const int mDEBUG = 3;
00192 
00194     const int INFO = 4;
00195 
00196 } // MTKpp namespace
00197 
00198 #endif // CONSTANTS_H
00199 

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