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, 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:	825
Committed:	Mon Oct 27 22:08:36 2003 UTC (20 years, 8 months ago) by mmeineke
File size:	688 byte(s)
Log Message:	added routines for the sysbuilder to work with simSetup remved the QuickBass routines, and had all parsing go through SimSetup. LatticeBilayer is in complete working order now.
#	Content
1	#ifndef __MOLOCATOR_H__
2	#define __MOLOCATOR_H__
3
4	#include "Atom.hpp"
5	#include "MoleculeStamp.hpp"
6	#include "SimState.hpp"
7
8	class MoLocator{
9
10	public:
11
12	MoLocator( MoleculeStamp* theStamp );
13	~MoLocator();
14
15	void placeMol( double pos[3], double ornt[3][3], Atom** atomArray,
16	int atomIndex, SimState* myConfig );
17	double getMaxLength( void ) { return maxLength; }
18
19	private:
20
21	void calcRefCoords( void );
22	void rotMe( double r[3], double A[3][3] );
23
24	MoleculeStamp* myStamp;
25	double *myCoords;
26	double maxLength;
27	int nAtoms;
28
29	};
30
31	extern void getRandomRot( double rot[3][3] );
32	extern void getEulerRot( double theta, double phi, double psi,
33	double rot[3][3] );
34
35	#endif