utils/sysbuilder/MoLocator.hpp

#ifndef __MOLOCATOR_H__
#define __MOLOCATOR_H__

#include "Atom.hpp"
#include "DirectionalAtom.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, SimState* myConfig );
  double getMaxLength( void ) { return maxLength; }

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

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

};

extern void getRandomRot( double rot[3][3] );
extern void getEulerRot( double theta, double phi, double psi, 
                         double rot[3][3] );

#endif
Revision:	1334
Committed:	Fri Jul 16 18:58:03 2004 UTC (19 years, 11 months ago) by gezelter
File size:	719 byte(s)
Log Message:	Initial import of OOPSE-1.0 source tree
#	Content
1	#ifndef __MOLOCATOR_H__
2	#define __MOLOCATOR_H__
3
4	#include "Atom.hpp"
5	#include "DirectionalAtom.hpp"
6	#include "MoleculeStamp.hpp"
7	#include "SimState.hpp"
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, SimState* myConfig );
18	double getMaxLength( void ) { return maxLength; }
19
20	private:
21
22	void calcRefCoords( void );
23	void rotMe( double r[3], double A[3][3] );
24
25	MoleculeStamp* myStamp;
26	double *myCoords;
27	double maxLength;
28	int nAtoms;
29
30	};
31
32	extern void getRandomRot( double rot[3][3] );
33	extern void getEulerRot( double theta, double phi, double psi,
34	double rot[3][3] );
35
36	#endif