BALL
1.4.1
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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