constants.h

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/*
 * Copyright 2009-2020 The VOTCA Development Team (http://www.votca.org)
 *
 * Licensed under the Apache License, Version 2.0 (the "License");
 * you may not use this file except in compliance with the License.
 * You may obtain a copy of the License at
 *
 *     http://www.apache.org/licenses/LICENSE-2.0
 *
 * Unless required by applicable law or agreed to in writing, software
 * distributed under the License is distributed on an "AS IS" BASIS,
 * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 * See the License for the specific language governing permissions and
 * limitations under the License.
 *
 */
 
#ifndef VOTCA_TOOLS_CONSTANTS_H
#define VOTCA_TOOLS_CONSTANTS_H
 
// Standard includes
#include <cmath>
 
// Third party includes
#include <boost/math/constants/constants.hpp>
 
// Local VOTCA includes
#include "types.h"
 
namespace votca {
namespace tools {
 
namespace conv {
 
// mathematical constants
const double Pi = boost::math::constants::pi<double>();
 
// natural constants
// Boltzmann Factor eV/K
const double kB = 8.617332478E-5;
// Planck's Constant eV*s
const double hbar = 6.5821192815E-16;
 
// length conversions
// votca xtp-uses for any conversions the following scheme unitA2unitB
const double bohr2nm = 0.052917721092;
const double nm2bohr = 18.897259886;
const double ang2bohr = 1.8897259886;
const double bohr2ang = 1.0 / 1.8897259886;
const double nm2ang = 10.0;
const double ang2nm = 0.1;
 
const double hrt2ev = 27.21138602;
const double ev2hrt = 1.0 / 27.21138602;
 
// 1 eV = 96.485 Kj/mol
const double ev2kj_per_mol = 96.485;
 
const double kcal2kj = 4.18679994;
const double kj2kcal = 1 / kcal2kj;
 
}  // namespace conv
 
namespace topology_constants {
 
const std::string unassigned_element = "unassigned";
 
const std::string unassigned_bead_type = "unassigned";
 
const std::string unassigned_residue_type = "unassigned";
 
const std::string unassigned_molecule_type = "unassigned";
 
const Index unassigned_residue_id = -1;
 
const Index unassigned_molecule_id = -1;
 
}  // namespace topology_constants
}  // namespace tools
}  // namespace votca
 
#endif  // VOTCA_TOOLS_CONSTANTS_H