utils/sysbuilder/MoLocator.hpp

#ifndef __MOLOCATOR_H__
#define __MOLOCATOR_H__

#include "Atom.hpp"
#include "MoleculeStamp.hpp"
#include "SimState.hpp"


class MoLocator{
  
public:
  
  MoLocator( MoleculeStamp* theStamp );
  ~MoLocator();

  void placeMol( double pos[3], double ornt[3][3], Atom** atomArray,
                 int atomIndex );
  double getMaxLength( void ) { return maxLength; }

void setConfig( SimState* theConfig );

private:
  
  void calcRefCoords( void );
  void rotMe( double r[3], double A[3][3] );

  MoleculeStamp* myStamp;
  double *myCoords;
  double maxLength;
  int nAtoms;

  SimState* myConfig;
  bool haveConfig;
};


#endif
Revision:	678
Committed:	Mon Aug 11 22:12:31 2003 UTC (20 years, 11 months ago) by chuckv
File size:	616 byte(s)
Log Message:	Arranged sysbuilder into a subdirectory. Fixed some of sysbuilder to work with new atom allocation in libmdtools.
#	Content
1	#ifndef __MOLOCATOR_H__
2	#define __MOLOCATOR_H__
3
4	#include "Atom.hpp"
5	#include "MoleculeStamp.hpp"
6	#include "SimState.hpp"
7
8
9	class MoLocator{
10
11	public:
12
13	MoLocator( MoleculeStamp* theStamp );
14	~MoLocator();
15
16	void placeMol( double pos[3], double ornt[3][3], Atom** atomArray,
17	int atomIndex );
18	double getMaxLength( void ) { return maxLength; }
19
20	void setConfig( SimState* theConfig );
21
22	private:
23
24	void calcRefCoords( void );
25	void rotMe( double r[3], double A[3][3] );
26
27	MoleculeStamp* myStamp;
28	double *myCoords;
29	double maxLength;
30	int nAtoms;
31
32	SimState* myConfig;
33	bool haveConfig;
34	};
35
36
37	#endif