AtomVectorProperty.h

//
//  Copyright (C) 2017, Alexander Stukowski and Paul Erhart
//
//  This file is part of atomicrex.
//
//  Atomicrex 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.
//
//  Atomicrex 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/>.
//

#pragma once

#include "FitProperty.h"

namespace atomicrex {

class AtomVectorProperty : public FitProperty
{
public:

    AtomVectorProperty() {}

    AtomVectorProperty(const FPString& id, const FPString& units, FitJob* job) :
        FitProperty(id, units, job) {}

    bool outputAllEnabled() const { return _outputAllEnabled; }

    void setOutputAllEnabled(bool enable) { _outputAllEnabled = enable; }

    void setAtomCount(int numAtoms) {
        if(numAtoms != _computedValues.size()) {
            _computedValues.resize(numAtoms, Vector3::Zero());
            _targetValues.resize(numAtoms, Vector3::Zero());
            _hasTargetValues = false;
        }
    };

    int atomCount() { return _computedValues.size(); };

    virtual double residual(ResidualNorm norm) const override;

    void setTargetValue(int atomIndex, const Vector3& value) {
        BOOST_ASSERT(atomIndex >= 0 && atomIndex < _targetValues.size());
        _targetValues[atomIndex] = value;
        _hasTargetValues = true;
    };

    const std::vector<Vector3>& values() const { return _computedValues; }

    std::vector<Vector3>& values() { return _computedValues; }

    std::vector<Vector3>& targetValues() { return _targetValues; }
    const std::vector<Vector3>& targetValues() const { return _targetValues; }

    virtual void print(MsgLogger& stream) override;

public:

    virtual void parse(XML::Element propertyElement) override;

protected:

    std::vector<Vector3> _computedValues;

    std::vector<Vector3> _targetValues;

    bool _outputAllEnabled = false;

    bool _hasTargetValues = false;
};

} // End of namespace