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
#	User	Rev	Content
1	gezelter	1334	#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