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 (22 years, 2 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.
#	User	Rev	Content
1	chuckv	678	#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