Changeset c510a7 for molecuilder/src/molecules.cpp
- Timestamp:
- Apr 29, 2008, 12:19:51 PM (18 years ago)
- Children:
- e936b3
- Parents:
- 307fd1
- File:
-
- 1 edited
-
molecuilder/src/molecules.cpp (modified) (7 diffs)
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molecuilder/src/molecules.cpp
r307fd1 rc510a7 1892 1892 ifstream KeySetFile; 1893 1893 stringstream line; 1894 char *filename = (char *) Malloc(sizeof(char)* 255, "molecule::ParseKeySetFile - filename");1894 char *filename = (char *) Malloc(sizeof(char)*MAXSTRINGSIZE, "molecule::ParseKeySetFile - filename"); 1895 1895 1896 1896 if (FragmentList != NULL) { // check list pointer … … 1905 1905 // each line represents a new fragment 1906 1906 int NumberOfFragments = 0; 1907 char *buffer = (char *) Malloc(sizeof(char)* 255, "molecule::ParseKeySetFile - *buffer");1907 char *buffer = (char *) Malloc(sizeof(char)*MAXSTRINGSIZE, "molecule::ParseKeySetFile - *buffer"); 1908 1908 // 1. scan through file to know number of fragments 1909 1909 while (!KeySetFile.eof()) { 1910 KeySetFile.getline(buffer, 255);1910 KeySetFile.getline(buffer, MAXSTRINGSIZE); 1911 1911 if (strlen(buffer) > 0) // there is at least on possible number on the parsed line 1912 1912 NumberOfFragments++; … … 1919 1919 NumberOfFragments = 0; 1920 1920 while ((!KeySetFile.eof()) && (FragmentList->NumberOfMolecules > NumberOfFragments)) { 1921 KeySetFile.getline(buffer, 255);1921 KeySetFile.getline(buffer, MAXSTRINGSIZE); 1922 1922 KeySet CurrentSet; 1923 1923 if ((strlen(buffer) > 0) && (ScanBufferIntoKeySet(out, buffer, CurrentSet))) // if at least one valid atom was added, write config … … 1946 1946 ofstream AdjacencyFile; 1947 1947 atom *Walker = NULL; 1948 char *filename = (char *) Malloc(sizeof(char)* 255, "molecule::StoreAdjacencyToFile - filename");1948 char *filename = (char *) Malloc(sizeof(char)*MAXSTRINGSIZE, "molecule::StoreAdjacencyToFile - filename"); 1949 1949 bool status = true; 1950 1950 … … 1982 1982 bool molecule::CheckAdjacencyFileAgainstMolecule(ofstream *out, char *path, atom **ListOfAtoms, int bondorder) 1983 1983 { 1984 char *filename = (char *) Malloc(sizeof(char)* 255, "molecule::CheckAdjacencyFileAgainstMolecule - filename");1984 char *filename = (char *) Malloc(sizeof(char)*MAXSTRINGSIZE, "molecule::CheckAdjacencyFileAgainstMolecule - filename"); 1985 1985 ifstream File; 1986 1986 bool status = true; … … 1996 1996 1997 1997 // determine order from file 1998 File.getline(filename, 255);1998 File.getline(filename, MAXSTRINGSIZE); 1999 1999 if (bondorder != atoi(&filename[5])) { 2000 2000 *out << "Bond order desired is " << bondorder << " and does not match one in file " << filename[6] << "." << endl; … … 2003 2003 // Parse the file line by line and count the bonds 2004 2004 while (!File.eof()) { 2005 File.getline(filename, 255);2005 File.getline(filename, MAXSTRINGSIZE); 2006 2006 stringstream line; 2007 2007 line.str(filename);
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