CollectiveVariable.cpp

 
#include "CollectiveVariable.h"
#include "AlphaRMSDCV.h"
#include "CVManager.h"
#include "AngleCV.h"
#include "ANNCV.h"
#include "AntiBetaRMSDCV.h"
#include "BoxVolumeCV.h"
#include "GyrationTensorCV.h"
#include "PairwiseCV.h"
#include "ParallelBetaRMSDCV.h"
#include "ParticleCoordinateCV.h"
#include "ParticlePositionCV.h"
#include "ParticleSeparationCV.h"
#include "RouseModeCV.h"
#include "TorsionalCV.h"
#include "RMSDCV.h"
#include "json/json.h"
#include <stdexcept>
 
namespace SSAGES
{
    CollectiveVariable* CollectiveVariable::BuildCV(const Json::Value &json, const std::string& path)
    {
        // Get CV type. 
        auto type = json.get("type", "none").asString();
 
        if(type == "Angle")
            return AngleCV::Build(json, path);
        else if (type == "ANNCV") 
            return ANNCV::Build(json, path);
        else if(type == "BoxVolume")
            return BoxVolumeCV::Build(json, path);
        else if(type == "GyrationTensor")
            return GyrationTensorCV::Build(json, path);
        else if(type == "Pairwise")
            return PairwiseCV::Build(json, path);
        else if(type == "ParticleCoordinate")
            return ParticleCoordinateCV::Build(json, path);
        else if(type == "ParticlePosition")
            return ParticlePositionCV::Build(json, path);
        else if(type == "ParticleSeparation")
            return ParticleSeparationCV::Build(json, path);
        else if(type == "RouseMode")
            return RouseModeCV::Build(json, path);
        else if(type == "Torsional")
            return TorsionalCV::Build(json, path);
        else if (type == "AlphaRMSD")
            return AlphaRMSDCV::Build(json, path);
        else if (type == "ParallelBetaRMSD")
            return ParallelBetaRMSDCV::Build(json, path);
        else if (type == "AntiBetaRMSD")
            return AntiBetaRMSDCV::Build(json, path);
        else if (type == "RMSD")
            return RMSDCV::Build(json, path);
        else
            throw std::invalid_argument(path + ": Unknown CV type specified.");
    }
 
    std::map<std::string, unsigned int> CVManager::cvmap_ = {};
}