/* BEGIN software license
 *
 * msXpertSuite - mass spectrometry software suite
 * -----------------------------------------------
 * Copyright(C) 2009,...,2018 Filippo Rusconi
 *
 * http://www.msxpertsuite.org
 *
 * This file is part of the msXpertSuite project.
 *
 * The msXpertSuite project is the successor of the massXpert project. This
 * project now includes various independent modules:
 *
 * - massXpert, model polymer chemistries and simulate mass spectrometric data;
 * - mineXpert, a powerful TIC chromatogram/mass spectrum viewer/miner;
 *
 * This program is free software: you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation, either version 3 of the License, or
 * (at your option) any later version.
 *
 * This program 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 General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License
 * along with this program. If not, see <http://www.gnu.org/licenses/>.
 *
 * END software license
 */


#ifndef CHEMICAL_GROUP_HPP
#define CHEMICAL_GROUP_HPP


/////////////////////// Qt includes
#include <QString>
#include <QList>


/////////////////////// Local includes
#include <massxpert/nongui/ChemicalGroupRule.hpp>
#include <massxpert/nongui/Prop.hpp>


namespace msXpSmassXpert
{

enum
{
  CHEMGROUP_NEVER_TRAPPED = 1 << 0,
  CHEMGROUP_LEFT_TRAPPED  = 1 << 1,
  CHEMGROUP_RIGHT_TRAPPED = 1 << 2,
};


class ChemicalGroup
{
  private:
  QString m_name;

  float m_pka;

  bool m_acidCharged;

  int m_polRule;

  QList<ChemicalGroupRule *> m_ruleList;

  public:
  ChemicalGroup(QString = QString(),
                float   = 7.0,
                bool    = true,
                int     = CHEMGROUP_NEVER_TRAPPED);
  ChemicalGroup(const ChemicalGroup &);

  ~ChemicalGroup();

  void setName(QString);
  QString name() const;

  void setPka(float);
  float pka() const;

  void setAcidCharged(bool);
  bool isAcidCharged() const;

  void setPolRule(int);
  int polRule() const;

  QList<ChemicalGroupRule *> &ruleList();

  ChemicalGroupRule *findRuleEntity(QString, int * = 0) const;
  ChemicalGroupRule *findRuleName(QString, int * = 0) const;
  ChemicalGroupRule *findRule(QString, QString, int * = 0) const;

  bool renderXmlMnmElement(const QDomElement &);
  bool renderXmlMdfElement(const QDomElement &);
};


class ChemicalGroupProp : public Prop
{
  public:
  ChemicalGroupProp(const QString & = QString(), ChemicalGroup * = 0);
  ~ChemicalGroupProp();
  virtual void deleteData();

  virtual void *clone() const;
  virtual void cloneOut(void *) const;
  virtual void cloneIn(const void *);

  bool renderXmlElement(const QDomElement &, int = 1);
  QString *formatXmlElement(int, const QString & = QString("  "));
};

} // namespace msXpSmassXpert


#endif // CHEMICAL_GROUP_HPP
