[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/SimInfo.hpp

Comparing trunk/OOPSE/libmdtools/SimInfo.hpp (file contents):
Revision 644 by mmeineke, Tue Jul 22 16:41:08 2003 UTC vs.
Revision 660 by tim, Thu Jul 31 19:59:34 2003 UTC

#	Line 1 \| Line 1
1		#ifndef __SIMINFO_H__
2		#define __SIMINFO_H__
3
4	+	#include <map>
5	+	#include <string>
6	+	#include <vector>
7
5	–
8		#include "Atom.hpp"
9		#include "Molecule.hpp"
10		#include "AbstractClasses.hpp"
#	Line 11 \| Line 13
13		#define __C
14		#include "fSimulation.h"
15		#include "fortranWrapDefines.hpp"
16	+	#include "GenericData.hpp"
17
18
19
#	Line 19 \| Line 22 \| class SimInfo{ (public)
22		public:
23
24		SimInfo();
25	<	~SimInfo(){}
25	>	~SimInfo();
26
27		int n_atoms; // the number of atoms
28		Atom **atoms; // the array of atom objects
#	Line 152 \| Line 155 \| class SimInfo{ (public)
155		void printMat9(double A[9]);
156		double matDet3(double m[3][3]);
157
158	+
159	+	void addProperty(GenericData* prop);
160	+	GenericData* getProperty(const string& propName);
161	+	vector<GenericData*> getProperties();
162	+
163		private:
164
165		double origRcut, origEcr;
#	Line 175 \| Line 183 \| class SimInfo{ (public)
183		void (*setFortranBoxSize) setFortranBoxList;
184
185		void (*notifyFortranCutOffs) notifyFortranCutOffList;
186	+
187	+	//Addtional Properties of SimInfo
188	+	map<string, GenericData*> properties;
189
190		};
191

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