basebead.h

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/*
 * Copyright 2009-2021 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_CSG_BASEBEAD_H
#define VOTCA_CSG_BASEBEAD_H
#pragma once
 
// Standard includes
#include <cassert>
#include <memory>
 
// VOTCA includes
#include <votca/tools/constants.h>
#include <votca/tools/eigen.h>
#include <votca/tools/name.h>
#include <votca/tools/types.h>
 
namespace TOOLS = votca::tools;
 
namespace votca {
namespace csg {
 
class BaseBead {
 public:
  virtual ~BaseBead() = default;
 
  Index getId() const noexcept { return id_; }
 
  void setId(const Index &id) noexcept { id_ = id; }
 
  std::string getName() const { return name_.getName(); }
 
  void setName(std::string name) { return name_.setName(name); }
 
  void setMoleculeId(const Index &molecule_id) noexcept {
    molecule_id_ = molecule_id;
  }
 
  Index getMoleculeId() const noexcept { return molecule_id_; }
 
  virtual const std::string getType() const noexcept { return type_; }
 
  virtual void setType(const std::string &type) noexcept { type_ = type; }
 
  std::string getElement() const noexcept { return element_symbol_; }
 
  virtual const double &getMass() const noexcept { return mass_; }
 
  virtual void setMass(const double &m) noexcept { mass_ = m; }
 
  virtual void setPos(const Eigen::Vector3d &bead_position);
 
  virtual const Eigen::Vector3d &getPos() const;
 
  virtual Eigen::Vector3d &Pos() {
    assert(bead_position_set_ && "Position is not set.");
    return bead_position_;
  }
 
  virtual const Eigen::Vector3d &Pos() const {
    assert(bead_position_set_ && "Position is not set.");
    return bead_position_;
  }
 
  bool HasPos() const noexcept { return bead_position_set_; }
 
  void HasPos(const bool &true_or_false) noexcept {
    bead_position_set_ = true_or_false;
  }
 
 protected:
  BaseBead() = default;
 
  std::string type_ = tools::topology_constants::unassigned_bead_type;
  Index id_ = tools::topology_constants::unassigned_residue_id;
  Index molecule_id_ = tools::topology_constants::unassigned_molecule_id;
  std::string element_symbol_ = tools::topology_constants::unassigned_element;
  TOOLS::Name name_;
 
  double mass_ = 0.0;
  Eigen::Vector3d bead_position_;
 
  bool bead_position_set_ = false;
};
 
inline void BaseBead::setPos(const Eigen::Vector3d &bead_position) {
  bead_position_set_ = true;
  bead_position_ = bead_position;
}
 
inline const Eigen::Vector3d &BaseBead::getPos() const {
  assert(bead_position_set_ &&
         "Cannot get bead position as it has not been set.");
  return bead_position_;
}
}  // namespace csg
}  // namespace votca
 
#endif  // VOTCA_CSG_BASEBEAD_H