Chem/ControlParameterDefault.hpp

Go to the documentation of this file.

/* 
 * ControlParameterDefault.hpp 
 *
 * This file is part of the Chemical Data Processing Toolkit
 *
 * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
 *
 * This library 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 2 of the License, or (at your option) any later version.
 *
 * This library 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
 * Lesser General Public License for more details.
 *
 * You should have received a copy of the GNU Lesser General Public License
 * along with this library; see the file COPYING. If not, write to
 * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
 * Boston, MA 02111-1307, USA.
 */
 
#ifndef CDPL_CHEM_CONTROLPARAMETERDEFAULT_HPP
#define CDPL_CHEM_CONTROLPARAMETERDEFAULT_HPP
 
#include <string>
#include <cstddef>
 
#include "CDPL/Chem/APIPrefix.hpp"
#include "CDPL/Chem/MultiConfMoleculeInputProcessor.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        namespace ControlParameterDefault
        {
 
            extern CDPL_CHEM_API const bool STRICT_ERROR_CHECKING;
 
            extern CDPL_CHEM_API const bool ORDINARY_HYDROGEN_DEPLETE;
 
            extern CDPL_CHEM_API const bool BOND_MEMBER_SWAP_STEREO_FIX;
 
            extern CDPL_CHEM_API const bool CHECK_LINE_LENGTH;
 
            extern CDPL_CHEM_API const bool JME_SEPARATE_COMPONENTS;
 
            extern CDPL_CHEM_API const std::string RECORD_SEPARATOR;
 
            extern CDPL_CHEM_API const std::string INCHI_INPUT_OPTIONS;
 
            extern CDPL_CHEM_API const std::string INCHI_OUTPUT_OPTIONS;
 
            extern CDPL_CHEM_API const std::size_t COORDINATES_DIMENSION;
 
            extern CDPL_CHEM_API const bool MDL_IGNORE_PARITY;
 
            extern CDPL_CHEM_API const bool MDL_TRIM_STRINGS;
 
            extern CDPL_CHEM_API const bool MDL_TRIM_LINES;
 
            extern CDPL_CHEM_API const bool MDL_TRUNCATE_STRINGS;
 
            extern CDPL_CHEM_API const bool MDL_TRUNCATE_LINES;
 
            extern CDPL_CHEM_API const bool MDL_UPDATE_TIMESTAMP;
 
            extern CDPL_CHEM_API const unsigned int MDL_CTAB_VERSION;
 
            extern CDPL_CHEM_API const bool MDL_OUTPUT_CONF_ENERGY_TO_ENERGY_FIELD;
 
            extern CDPL_CHEM_API const bool MDL_OUTPUT_CONF_ENERGY_AS_SD_ENTRY;
 
            extern CDPL_CHEM_API const std::string MDL_CONF_ENERGY_SD_TAG;
 
            extern CDPL_CHEM_API const unsigned int MDL_RXN_FILE_VERSION;
 
            extern CDPL_CHEM_API const std::string SMILES_RECORD_FORMAT;
 
            extern CDPL_CHEM_API const bool SMILES_WRITE_CANONICAL_FORM;
 
            extern CDPL_CHEM_API const bool SMILES_WRITE_KEKULE_FORM;
 
            extern CDPL_CHEM_API const bool SMILES_WRITE_ATOM_STEREO;
 
            extern CDPL_CHEM_API const bool SMILES_WRITE_BOND_STEREO;
 
            extern CDPL_CHEM_API const bool SMILES_WRITE_RING_BOND_STEREO;
 
            extern CDPL_CHEM_API const std::size_t SMILES_MIN_STEREO_BOND_RING_SIZE;
 
            extern CDPL_CHEM_API const bool SMILES_WRITE_ISOTOPE;
 
            extern CDPL_CHEM_API const bool SMILES_RXN_WRITE_ATOM_MAPPING_ID;
 
            extern CDPL_CHEM_API const bool SMILES_MOL_WRITE_ATOM_MAPPING_ID;
 
            extern CDPL_CHEM_API const bool SMILES_WRITE_SINGLE_BONDS;
 
            extern CDPL_CHEM_API const bool SMILES_WRITE_AROMATIC_BONDS;
 
            extern CDPL_CHEM_API const bool SMILES_NO_ORGANIC_SUBSET;
 
            extern CDPL_CHEM_API const bool MULTI_CONF_IMPORT;
 
            extern CDPL_CHEM_API const bool MULTI_CONF_EXPORT;
 
            extern CDPL_CHEM_API const MultiConfMoleculeInputProcessor::SharedPointer MULTI_CONF_INPUT_PROCESSOR;
 
            extern CDPL_CHEM_API const bool OUTPUT_CONF_ENERGY_AS_COMMENT;
 
            extern CDPL_CHEM_API const std::string CONF_INDEX_NAME_SUFFIX_PATTERN;
 
            extern CDPL_CHEM_API const bool CDF_WRITE_SINGLE_PRECISION_FLOATS;
 
            extern CDPL_CHEM_API const bool MOL2_ENABLE_EXTENDED_ATOM_TYPES;
 
            extern CDPL_CHEM_API const bool MOL2_ENABLE_AROMATIC_BOND_TYPES;
 
            extern CDPL_CHEM_API const bool MOL2_CALC_FORMAL_CHARGES;
 
            extern CDPL_CHEM_API const unsigned int MOL2_CHARGE_TYPE;
 
            extern CDPL_CHEM_API const unsigned int MOL2_MOLECULE_TYPE;
 
            extern CDPL_CHEM_API const bool MOL2_OUTPUT_SUBSTRUCTURES;
 
            extern CDPL_CHEM_API const bool XYZ_COMMENT_IS_NAME;
            
            extern CDPL_CHEM_API const bool XYZ_PERCEIVE_CONNECTIVITY;
 
            extern CDPL_CHEM_API const bool XYZ_PERCEIVE_BOND_ORDERS;
 
            extern CDPL_CHEM_API const bool XYZ_CALC_FORMAL_CHARGES;
 
        } // namespace ControlParameterDefault
    } // namespace Chem
} // namespace CDPL
 
#endif // CDPL_CHEM_CONTROLPARAMETERDEFAULT_HPP