MTK++ Latest version: 0.2.0

zmatParser.h
Go to the documentation of this file.
00001 
00035 #ifndef ZMATPARSER_H
00036 #define ZMATPARSER_H
00037 
00038 #include <map>
00039 #include <vector>
00040 #include <iostream>
00041 #include <string>
00042 #include <fstream>
00043 #include <iomanip>
00044 
00045 #include "baseParser.h"
00046 
00047 namespace MTKpp
00048 {
00049 
00050 class collection;
00051 class molecule;
00052 class submolecule;
00053 class atom;
00054 class element;
00055 class connections;
00056 struct Bond;
00057 struct Angle;
00058 struct Torsion;
00059 struct Improper;
00060 class vector3d;
00061 
00062 // ============================================================
00063 // Class : zmatParser()
00064 // ------------------------------------------------------------
00072 // ============================================================
00073 class zmatParser : public baseParser
00074 
00075 {
00076 public:
00077 
00081     zmatParser();
00082 
00084     ~zmatParser();
00085 
00099     int            genZmatrix(molecule* pMolecule,
00100                               std::vector<std::vector<std::string> > &zmatrix,
00101                               std::map<std::string, double> &zmatData,
00102                               std::map<int, int> &atomMap);
00103 
00117     void           Read(const std::string &i, collection* c,
00118                         std::vector<std::vector<std::string> > &zmatrix,
00119                         std::map<std::string, double> &zmatData);
00120 
00126     void           Write(const std::string &o, molecule* m);
00127 
00134     void           Write(const std::string &o, molecule* m, std::vector< vector3d > &coordinates);
00135 
00142     void           Write(const std::string &o, collection* c, const int &molID);
00143 
00144 };
00145 
00146 } // MTKpp namespace
00147 
00148 #endif // ZMATPARSER_H

Generated on Fri Dec 23 2011 09:28:52 for MTK++ by Doxygen 1.7.5.1