BALL  1.4.1
charmmStretch.h
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00001 // -*- Mode: C++; tab-width: 2; -*-
00002 // vi: set ts=2:
00003 //
00004 // Molecular Mechanics: Charmm force field, bond stretch component
00005 
00006 #ifndef BALL_MOLMEC_CHARMM_CHARMMSTRETCH_H
00007 #define BALL_MOLMEC_CHARMM_CHARMMSTRETCH_H
00008 
00009 #ifndef BALL_COMMON_H
00010 # include <BALL/common.h>
00011 #endif
00012 
00013 #ifndef BALL_MOLMEC_COMMON_STRETCHCOMPONENT_H
00014 # include <BALL/MOLMEC/COMMON/stretchComponent.h>
00015 #endif
00016 
00017 namespace BALL
00018 {
00023   class BALL_EXPORT CharmmStretch : public StretchComponent
00024   {
00025     public:
00026 
00028     #define CHARMM_STRETCHES_ENABLED "enable Stretches"
00029 
00033 
00034     BALL_CREATE(CharmmStretch)
00035 
00036     
00038     CharmmStretch();
00039 
00042     CharmmStretch(ForceField& force_field);
00043 
00046     virtual ~CharmmStretch();
00047 
00049 
00052 
00055     virtual bool setup() throw(Exception::TooManyErrors);
00056 
00058   };
00059 } // namespace BALL
00060 
00061 #endif // BALL_MOLMEC_CHARMM_CHARMMSTRETCH_H
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