XYZEffectiveAction.hpp

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#pragma once
#include "lib/Exception.hpp"
#include "EffectiveAction.hpp"
#include "XYZFrgCore.hpp"
#include "XYZVertexSingleParticle.hpp"
#include "XYZVertexTwoParticle.hpp"
 
struct XYZEffectiveAction : public EffectiveAction
{
public:
    XYZEffectiveAction()
    {
        vertexSingleParticle = new XYZVertexSingleParticle;
        vertexTwoParticle = new XYZVertexTwoParticle;
    }
 
    XYZEffectiveAction(const float cutoff, const SpinModel &spinModel, const XYZFrgCore *core)
    {
        vertexSingleParticle = new XYZVertexSingleParticle;
        vertexTwoParticle = new XYZVertexTwoParticle;
 
        //set initial value
        this->cutoff = cutoff;
 
        for (int linearIterator = 0; linearIterator < vertexTwoParticle->size; ++linearIterator)
        {
            float s, t, u;
            LatticeIterator i1;
            vertexTwoParticle->expandIterator(linearIterator, i1, s, t, u);
 
            //set initial conditions for spin/spin interactions
            for (auto i : spinModel.interactions)
            {
                if (i.first == i1)
                {
                    vertexTwoParticle->getValueRef(linearIterator, SpinComponent::X) += 0.25f * i.second.interactionStrength[0][0] / core->normalization;
                    vertexTwoParticle->getValueRef(linearIterator, SpinComponent::Y) += 0.25f * i.second.interactionStrength[1][1] / core->normalization;
                    vertexTwoParticle->getValueRef(linearIterator, SpinComponent::Z) += 0.25f * i.second.interactionStrength[2][2] / core->normalization;
                }
            }
        }
    }
 
    ~XYZEffectiveAction()
    {
        delete vertexSingleParticle;
        delete vertexTwoParticle;
    }
 
    int writeCheckpoint(const std::string &dataFilePath, const bool append = false) const override
    {
        H5Eset_auto(H5E_DEFAULT, NULL, NULL);
        hid_t file;
 
        //open or create file
        if (append && H5Fis_hdf5(dataFilePath.c_str()) > 0) file = H5Fopen(dataFilePath.c_str(), H5F_ACC_RDWR, H5P_DEFAULT);
        else file = H5Fcreate(dataFilePath.c_str(), H5F_ACC_TRUNC, H5P_DEFAULT, H5P_DEFAULT);
        if (file < 0) throw Exception(Exception::Type::IOError, "Could not open data file for writing");
 
        //determine new checkpoint id
        hsize_t numObjects;
        H5Gget_num_objs(file, &numObjects);
        int checkpointId = 0;
        for (int i = 0; i < int(numObjects); ++i)
        {
            if (H5Gget_objtype_by_idx(file, i) == H5G_GROUP)
            {
                ++checkpointId;
 
                const int groupNameMaxLength = 32;
                char groupName[groupNameMaxLength];
                H5Gget_objname_by_idx(file, i, groupName, groupNameMaxLength);
 
                hid_t group = H5Gopen(file, groupName, H5P_DEFAULT);
                hid_t attr = H5Aopen(group, "cutoff", H5P_DEFAULT);
                float c;
                H5Aread(attr, H5T_NATIVE_FLOAT, &c);
                H5Aclose(attr);
                H5Gclose(group);
 
                if (c == cutoff)
                {
                    Log::log << Log::LogLevel::Warning << "Found existing checkpoint at cutoff " + std::to_string(cutoff) + ". Skipping checkpoint." << Log::endl;
                    H5Fclose(file);
                    return -1;
                }
            }
        }
        std::string checkpointName = "checkpoint_" + std::to_string(checkpointId);
 
        //create checkpoint group
        hid_t group = H5Gcreate(file, checkpointName.c_str(), H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
        hsize_t attrSpaceSize[1] = { 1 };
        const int attrSpaceDim = 1;
        hid_t attrSpace = H5Screate_simple(attrSpaceDim, attrSpaceSize, NULL);
        hid_t attr = H5Acreate(group, "cutoff", H5T_NATIVE_FLOAT, attrSpace, H5P_DEFAULT, H5P_DEFAULT);
        H5Awrite(attr, H5T_NATIVE_FLOAT, &cutoff);
        H5Aclose(attr);
        H5Sclose(attrSpace);
 
        //write vertex data
        auto writeCheckpointDataset = [&group](const std::string &identifier, const int size, const float *data)
        {
            const int dataSpaceDim = 1;
            const hsize_t dataSpaceSize[1] = { (hsize_t)size };
            hid_t dataSpace = H5Screate_simple(dataSpaceDim, dataSpaceSize, NULL);
            hid_t dataset = H5Dcreate(group, identifier.c_str(), H5T_NATIVE_FLOAT, dataSpace, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
            H5Dwrite(dataset, H5T_NATIVE_FLOAT, H5S_ALL, H5S_ALL, H5P_DEFAULT, data);
            H5Dclose(dataset);
            H5Sclose(dataSpace);
        };
        writeCheckpointDataset("cutoff", 1, &cutoff);
        writeCheckpointDataset("v2", vertexSingleParticle->size, vertexSingleParticle->_data);
        writeCheckpointDataset("v4dd", vertexTwoParticle->size, vertexTwoParticle->_dataDD);
        writeCheckpointDataset("v4xx", vertexTwoParticle->size, vertexTwoParticle->_dataXX);
        writeCheckpointDataset("v4yy", vertexTwoParticle->size, vertexTwoParticle->_dataYY);
        writeCheckpointDataset("v4zz", vertexTwoParticle->size, vertexTwoParticle->_dataZZ);
 
        //clean up and return
        H5Gclose(group);
        H5Fclose(file);
        return checkpointId;
    }
 
    bool readCheckpoint(const std::string &dataFilePath, const int checkpointId) override
    {
        H5Eset_auto(H5E_DEFAULT, NULL, NULL);
 
        //open file
        hid_t file = H5Fopen(dataFilePath.c_str(), H5F_ACC_RDONLY, H5P_DEFAULT);
        if (file < 0) throw Exception(Exception::Type::IOError, "Could not open data file for reading");
 
        //find desired dataset name
        std::string checkpointName;
        if (checkpointId >= 0) checkpointName = "checkpoint_" + std::to_string(checkpointId);
        else
        {
            hsize_t numObjects;
            H5Gget_num_objs(file, &numObjects);
            for (int i = int(numObjects) - 1; i >= 0; --i)
            {
                if (H5Gget_objtype_by_idx(file, i) == H5G_GROUP)
                {
                    checkpointName = "checkpoint_" + std::to_string(i);
                    break;
                }
            }
 
        }
        hid_t group = H5Gopen(file, checkpointName.c_str(), H5P_DEFAULT);
        if (group < 0) return false;
 
        //read dataset
        auto readDataset = [&group](const std::string &name, float *data)->bool
        {
            hid_t dataset = H5Dopen(group, name.c_str(), H5P_DEFAULT);
            if (dataset < 0) return false;
            H5Dread(dataset, H5T_NATIVE_FLOAT, H5S_ALL, H5S_ALL, H5P_DEFAULT, data);
            H5Dclose(dataset);
            return true;
        };
        if (!readDataset("cutoff", &cutoff)) return false;
        if (!readDataset("v2", vertexSingleParticle->_data)) return false;
        if (!readDataset("v4dd", vertexTwoParticle->_dataDD)) return false;
        if (!readDataset("v4xx", vertexTwoParticle->_dataXX)) return false;
        if (!readDataset("v4yy", vertexTwoParticle->_dataYY)) return false;
        if (!readDataset("v4zz", vertexTwoParticle->_dataZZ)) return false;
 
        //clean up and return
        H5Gclose(group);
        H5Fclose(file);
        return true;
    }
 
    bool isDiverged() const override
    {
        for (int i = 0; i < vertexSingleParticle->size; ++i)
        {
            if (std::isnan(vertexSingleParticle->getValueRef(i))) return true;
        }
 
        for (int i = 0; i < vertexTwoParticle->size; ++i)
        {
            if (std::isnan(vertexTwoParticle->getValueRef(i, SpinComponent::None))) return true;
            if (std::isnan(vertexTwoParticle->getValueRef(i, SpinComponent::X))) return true;
            if (std::isnan(vertexTwoParticle->getValueRef(i, SpinComponent::Y))) return true;
            if (std::isnan(vertexTwoParticle->getValueRef(i, SpinComponent::Z))) return true;
        }
 
        return false;
    }
 
    XYZVertexSingleParticle *vertexSingleParticle; 
    XYZVertexTwoParticle *vertexTwoParticle; 
};