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stage
include
ost
mol
chem_type.hh
Go to the documentation of this file.
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//------------------------------------------------------------------------------
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// This file is part of the OpenStructure project <www.openstructure.org>
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//
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// Copyright (C) 2008-2010 by the OpenStructure authors
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//
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// This library is free software; you can redistribute it and/or modify it under
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// the terms of the GNU Lesser General Public License as published by the Free
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// Software Foundation; either version 3.0 of the License, or (at your option)
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// any later version.
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// This library is distributed in the hope that it will be useful, but WITHOUT
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// ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
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// FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
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// details.
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//
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// You should have received a copy of the GNU Lesser General Public License
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// along with this library; if not, write to the Free Software Foundation, Inc.,
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// 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
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//------------------------------------------------------------------------------
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#ifndef OST_BASE_CHEM_TYPE_HI
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#define OST_BASE_CHEM_TYPE_HI
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#include <vector>
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#include <boost/shared_ptr.hpp>
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#include <
ost/mol/module_config.hh
>
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namespace
ost {
namespace
mol {
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struct
ChemType
{
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const
static
char
IONS
=
'I'
;
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const
static
char
NONCANONICALMOLS
=
'M'
;
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const
static
char
SACCHARIDES
=
'S'
;
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const
static
char
NUCLEOTIDES
=
'N'
;
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const
static
char
AMINOACIDS
=
'A'
;
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const
static
char
COENZYMES
=
'E'
;
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const
static
char
WATERCOORDIONS
=
'C'
;
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const
static
char
DRUGS
=
'D'
;
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const
static
char
WATERS
=
'W'
;
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const
static
char
UNKNOWN
=
'U'
;
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explicit
ChemType
(
char
chem_type)
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: chem_type_(chem_type) {
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}
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ChemType
()
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: chem_type_(
UNKNOWN
) {
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}
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bool
operator==
(
const
ChemType
& cc)
const
{
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return
cc.chem_type_==chem_type_;
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}
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bool
operator!=
(
const
ChemType
& cc)
const
{
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return
this->
operator!=
(cc);
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}
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bool
IsIon
()
const
{
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return
(chem_type_==
ChemType::IONS
||
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chem_type_==
ChemType::WATERCOORDIONS
);
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}
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bool
IsNucleotide
()
const
{
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return
(chem_type_==
ChemType::NUCLEOTIDES
);
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}
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bool
IsSaccharide
()
const
{
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return
(chem_type_==
ChemType::SACCHARIDES
);
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}
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bool
IsAminoAcid
()
const
{
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return
(chem_type_==
ChemType::AMINOACIDS
);
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}
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bool
IsCoenzyme
()
const
{
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return
(chem_type_==
ChemType::COENZYMES
);
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}
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bool
IsDrug
()
const
{
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return
(chem_type_==
ChemType::DRUGS
);
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}
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bool
IsWater
()
const
{
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return
(chem_type_==
ChemType::WATERS
);
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}
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bool
IsNonCanonical
()
const
{
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return
(chem_type_==
ChemType::NONCANONICALMOLS
);
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}
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bool
IsKnown
()
const
{
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return
(chem_type_!=
ChemType::UNKNOWN
);
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}
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operator
char()
const
{
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return
chem_type_;
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}
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private
:
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char
chem_type_;
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};
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}}
// ns
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#endif
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