GRIDAY

Energy shape calculator for the porous materials

Installation of GRIDAY as Shared Library

• Dependency

C++14

• Compile shared library.

$ make

Minimal Usage

Generation of methane energy shape of zeolite ACO

#include <iostream>
#include <string>
#include <exception>

#include "Griday.hpp"

int
main(int argc, char* argv[])
try {
    using namespace std;

    GReal spacing = 0.02;
    string atomTypeName {"./FF/Zeolite_Type.def"};
    string forceFieldName {"./FF/Zeolite_FF.def"};
    string cssrName {"ACO.cssr"};
    string outputStem {"ACO"};

    AtomTypeMap typeMap;
    typeMap.read(atomTypeName);

    cout << "1. Atom type information" << endl;
    typeMap.print();
    cout << endl;

    ForceField forceField {typeMap};
    forceField.read(forceFieldName);

    cout << "2. Force Feild Information" << endl;
    forceField.print();
    cout << endl;

    Framework framework {typeMap};

    cout << "3. Generating Energy Grid" << endl;
    GridMaker maker {typeMap, framework, forceField};

    framework.read(cssrName);
    framework.print();
    cout << endl;

    maker.setFramework(framework);
    maker.make("CH4", spacing, outputStem);

    return 0;
    }
catch (GridayException& e)
    {
    std::cerr << e.what() << std::endl;
    }
catch (std::exception& e)
    {
    std::cerr << e.what() << std::endl;
    }

Compile the example code.

$ g++ example.cpp -o example.x --std=c++14 -L . -l griday -O3

Run the example.

$ ./example.x

How to Make CSSR file

ZEO++ can convert CIF file to CSSR file.

$ network -cssr ACO.cif