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/* Ergo, version 3.5, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2016 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program 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.
*
* This program 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/>.
*
* Primary academic reference:
* KohnâSham Density Functional Theory Electronic Structure Calculations
* with Linearly Scaling Computational Time and Memory Usage,
* Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
* J. Chem. Theory Comput. 7, 340 (2011),
* <http://dx.doi.org/10.1021/ct100611z>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
#ifndef FILE_MATRIX_HEADER
#define FILE_MATRIX_HEADER
#include "matrix_typedefs.h"
#include "realtype.h"
#include <exception>
#include "Failure.h"
template<typename Treal, typename TMatrixType>
class FileMatrix
{
public:
FileMatrix();
~FileMatrix();
TMatrixType M;
void AssignFileName(const char* fileName);
void ReadFromFile();
void WriteToFile();
private:
char* FileName;
};
template<typename Treal, typename TMatrixType>
FileMatrix<Treal, TMatrixType>::FileMatrix()
{
FileName = NULL;
}
template<typename Treal, typename TMatrixType>
FileMatrix<Treal, TMatrixType>::~FileMatrix()
{
if(FileName != NULL)
{
// Remove file if it exists
unlink(FileName);
// free memory used for file name string.
delete FileName;
FileName = NULL;
}
}
template<typename Treal, typename TMatrixType>
void FileMatrix<Treal, TMatrixType>::AssignFileName(const char* fileName)
{
if(fileName != NULL)
{
FileName = new char[strlen(fileName)+1];
strcpy(FileName, fileName);
}
else
throw "Error in FileMatrix::AssignFileName: fileName == NULL";
}
template<typename Treal, typename TMatrixType>
void FileMatrix<Treal, TMatrixType>::WriteToFile()
{
if(FileName != NULL)
{
int noOfBytes = 0;
M.write_to_buffer_count(noOfBytes);
Treal* buffer = (ergo_real*)new char[noOfBytes];
M.write_to_buffer(buffer, noOfBytes);
FILE* f = fopen(FileName, "wb");
if(f == NULL)
throw "error in FileMatrix::WriteToFile, in fopen";
if(fwrite(buffer, sizeof(char), noOfBytes, f) != (unsigned int)noOfBytes)
throw "error in FileMatrix::WriteToFile, in fwrite";
fclose(f);
delete buffer;
// Free memory used by matrix.
M.clear();
}
}
template<typename Treal, typename TMatrixType>
void FileMatrix<Treal, TMatrixType>::ReadFromFile()
{
if(FileName != NULL)
{
// open file
FILE* f = fopen(FileName, "rb");
if(f == NULL)
throw "error in FileMatrix::ReadFromFile, in fopen";
// get file size
fseek(f, 0L, SEEK_END);
int fileSize = ftell(f);
fseek(f, 0L, SEEK_SET);
if(fileSize <= 0)
throw "error in FileMatrix::ReadFromFile, (fileSize <= 0)";
// allocate buffer
char* buffer = new char[fileSize];
// read file
if(fread(buffer, sizeof(char), fileSize, f) != (unsigned int)fileSize)
throw "error in FileMatrix::ReadFromFile, in fread";
// close file
fclose(f);
// Create matrix
M.read_from_buffer(buffer, fileSize);
delete buffer;
}
}
#endif
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