MTK++ Latest version: 0.2.0

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constants.h File Reference

Container for constants. More...

#include <math.h>
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namespace  MTKpp

MTK++ namespace.


#define ULONG_KIND   unsigned long
#define LONG_KIND   long


const unsigned int MTKpp::MAXATOMS = 1000
 Maximum number of atoms.
const double MTKpp::BIGNUM = 1.e12
 Very Large Number.
const double MTKpp::APPROXZERO = 1.e-6
 Very Large Number.
const double MTKpp::PI = 3.14159265359
const double MTKpp::PIt2 = PI * 2
const double MTKpp::INVPI = 1.0/PI
const double MTKpp::RAD2DEG = 180.0/PI
 Radian to Degree.
const double MTKpp::DEG2RAD = 1.0/RAD2DEG
 Degree to Radian.
const double MTKpp::ANG2BOHR = 0.529177249
 Angstrom to Bohr.
const double MTKpp::BOHR2ANG = 1.0/ANG2BOHR
 Bohr to Angstrom.
const double MTKpp::H2KCALMOL = 627.5095
 Hartree to kcal/mol.
const double MTKpp::E2KCAL = 18.2223
 electron to kcal
 Hartree/Bohr^2 to kcal/mol A^2.
const double MTKpp::BONDTOLERANCE = 0.4
 definition of a bond, covRadius1 + covRadius + tolerance Bond Types and Hybridization, J. Comp. Chem. 12, 891-898, 1991
const double MTKpp::SP2ANGLE = 115.0
 sp2 versus sp3 angle cutoff
const double MTKpp::SPANGLE = 160.0
 sp versus sp2 angle cutoff
const double MTKpp::AMBIGUOUSANGLE = 122.0
 Angle below which the type of an atom with 2 heavy bonded atom should be reconsidered.
const int MTKpp::MESSAGE = 0
 Generic message type.
const int MTKpp::MTK_ERROR = 1
 Error message tyoe.
const int MTKpp::WARNING = 2
 Warning message type.
const int MTKpp::mDEBUG = 3
 Debug message type.
const int MTKpp::INFO = 4
 Info message type.

Detailed Description

Container for constants.

Martin Peters
2010/04/29 19:38:22


MTK++ - C++ package of modeling libraries.

Copyright (C) 2005-2006 (see AUTHORS file for a list of contributors)

This file is part of MTK++.

MTK++ is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version.

MTK++ is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lessser General Public License for more details.

You should have received a copy of the GNU Lesser General Public License along with this program. If not, see <>.


Define Documentation

#define ULONG_KIND   unsigned long
#define LONG_KIND   long

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