ergo
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00001 /* Ergo, version 3.2, a program for linear scaling electronic structure 00002 * calculations. 00003 * Copyright (C) 2012 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek. 00004 * 00005 * This program is free software: you can redistribute it and/or modify 00006 * it under the terms of the GNU General Public License as published by 00007 * the Free Software Foundation, either version 3 of the License, or 00008 * (at your option) any later version. 00009 * 00010 * This program is distributed in the hope that it will be useful, 00011 * but WITHOUT ANY WARRANTY; without even the implied warranty of 00012 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00013 * GNU General Public License for more details. 00014 * 00015 * You should have received a copy of the GNU General Public License 00016 * along with this program. If not, see <http://www.gnu.org/licenses/>. 00017 * 00018 * Primary academic reference: 00019 * KohnâSham Density Functional Theory Electronic Structure Calculations 00020 * with Linearly Scaling Computational Time and Memory Usage, 00021 * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek, 00022 * J. Chem. Theory Comput. 7, 340 (2011), 00023 * <http://dx.doi.org/10.1021/ct100611z> 00024 * 00025 * For further information about Ergo, see <http://www.ergoscf.org>. 00026 */ 00027 00028 #ifndef FILE_MATRIX_HEADER 00029 #define FILE_MATRIX_HEADER 00030 00031 #include "matrix_typedefs.h" 00032 #include "realtype.h" 00033 00034 #include <exception> 00035 #include "Failure.h" 00036 00037 template<typename Treal, typename TMatrixType> 00038 class FileMatrix 00039 { 00040 public: 00041 FileMatrix(); 00042 ~FileMatrix(); 00043 TMatrixType M; 00044 void AssignFileName(const char* fileName); 00045 void ReadFromFile(); 00046 void WriteToFile(); 00047 private: 00048 char* FileName; 00049 }; 00050 00051 template<typename Treal, typename TMatrixType> 00052 FileMatrix<Treal, TMatrixType>::FileMatrix() 00053 { 00054 FileName = NULL; 00055 } 00056 00057 template<typename Treal, typename TMatrixType> 00058 FileMatrix<Treal, TMatrixType>::~FileMatrix() 00059 { 00060 if(FileName != NULL) 00061 { 00062 // Remove file if it exists 00063 unlink(FileName); 00064 // free memory used for file name string. 00065 delete FileName; 00066 FileName = NULL; 00067 } 00068 } 00069 00070 template<typename Treal, typename TMatrixType> 00071 void FileMatrix<Treal, TMatrixType>::AssignFileName(const char* fileName) 00072 { 00073 if(fileName != NULL) 00074 { 00075 FileName = new char[strlen(fileName)+1]; 00076 strcpy(FileName, fileName); 00077 } 00078 else 00079 throw "Error in FileMatrix::AssignFileName: fileName == NULL"; 00080 } 00081 00082 template<typename Treal, typename TMatrixType> 00083 void FileMatrix<Treal, TMatrixType>::WriteToFile() 00084 { 00085 if(FileName != NULL) 00086 { 00087 int noOfBytes = 0; 00088 M.write_to_buffer_count(noOfBytes); 00089 Treal* buffer = (ergo_real*)new char[noOfBytes]; 00090 M.write_to_buffer(buffer, noOfBytes); 00091 FILE* f = fopen(FileName, "wb"); 00092 if(f == NULL) 00093 throw "error in FileMatrix::WriteToFile, in fopen"; 00094 if(fwrite(buffer, sizeof(char), noOfBytes, f) != (unsigned int)noOfBytes) 00095 throw "error in FileMatrix::WriteToFile, in fwrite"; 00096 fclose(f); 00097 delete buffer; 00098 // Free memory used by matrix. 00099 M.clear(); 00100 } 00101 } 00102 00103 template<typename Treal, typename TMatrixType> 00104 void FileMatrix<Treal, TMatrixType>::ReadFromFile() 00105 { 00106 if(FileName != NULL) 00107 { 00108 // open file 00109 FILE* f = fopen(FileName, "rb"); 00110 if(f == NULL) 00111 throw "error in FileMatrix::ReadFromFile, in fopen"; 00112 // get file size 00113 fseek(f, 0L, SEEK_END); 00114 int fileSize = ftell(f); 00115 fseek(f, 0L, SEEK_SET); 00116 if(fileSize <= 0) 00117 throw "error in FileMatrix::ReadFromFile, (fileSize <= 0)"; 00118 // allocate buffer 00119 char* buffer = new char[fileSize]; 00120 // read file 00121 if(fread(buffer, sizeof(char), fileSize, f) != (unsigned int)fileSize) 00122 throw "error in FileMatrix::ReadFromFile, in fread"; 00123 // close file 00124 fclose(f); 00125 // Create matrix 00126 M.read_from_buffer(buffer, fileSize); 00127 delete buffer; 00128 } 00129 } 00130 00131 00132 #endif 00133