apps/molresponse/testing/write_test_input.h

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//
// Created by Florian Bischoff on 5/27/21.
// Modified by Adrian Hurtado on 2/01/22
//
 
#ifndef MADNESS_WRITE_RESPONSE_INPUT_H
#define MADNESS_WRITE_RESPONSE_INPUT_H
 
#include <madness/chem/CalculationParameters.h>
 
#include "response_parameters.h"
 
namespace molresponse {
 
    /// will write a test input and remove it from disk upon destruction
    struct write_test_input {
 
        double eprec = 1.e-4;// was 1e-4 ... trying to make test faster
 
        std::string filename_;
        std::string molecule_path;
        bool keepfile = true;
 
        write_test_input() : filename_("moldft.in") {}
 
        explicit write_test_input(const CalculationParameters& param, const std::string& filename,
                                  std::string mol_path)
            : filename_(filename),molecule_path(mol_path) {
            std::ofstream of(filename_);
            write_to_test_input("dft", &param, of);
            write_molecule_to_test_input(molecule_path, of);
            of.close();
        }
 
        ~write_test_input() {
            if (not keepfile) std::remove(filename_.c_str());
        }
 
        std::string filename() const { return filename_; }
 
        static std::ostream& write_to_test_input(const std::string& groupname,
                                                 const QCCalculationParametersBase* param,
                                                 std::ostream& of) {
            of << groupname << endl;
            of << param->print_to_string(true);
            of << "end\n";
            return of;
        }
 
        static std::ostream& write_molecule_to_test_input(std::string mol_path, std::ostream& of) {
 
 
            std::cout<<mol_path<<"\n";
            std::ifstream mol_file(mol_path);
            std::string line;
            while(getline(mol_file,line)){
                std::cout<<line<<"\n";
                of<<line<<"\n";
            }
            return of;
 
        }
    };
    /// will write a test input and remove it from disk upon destruction
    struct write_response_input {
 
        double eprec = 1.e-4;// was 1e-4 ... trying to make test faster
 
        std::string filename_;
        bool keepfile = true;
 
        write_response_input() : filename_("response_test") {}
 
        explicit write_response_input(const ResponseParameters& param, const std::string& filename)
            : filename_(filename) {
            std::ofstream of(filename_);
            write_to_test_input("response", &param, of);
            of.close();
        }
 
        ~write_response_input() {
            if (not keepfile) std::remove(filename_.c_str());
        }
 
        std::string filename() const { return filename_; }
 
        static std::ostream& write_to_test_input(const std::string& groupname,
                                                 const ResponseParameters* param,
                                                 std::ostream& of) {
            of << groupname << endl;
            of << param->print_to_string(true);
            of << "end\n";
            return of;
        }
    };
 
 
}// namespace madness
 
 
#endif//MADNESS_WRITE_RESPONSE_INPUT_H