[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/Atom.hpp

Comparing trunk/OOPSE/libmdtools/Atom.hpp (file contents):
Revision 829 by gezelter, Tue Oct 28 16:03:37 2003 UTC vs.
Revision 999 by chrisfen, Fri Jan 30 15:01:09 2004 UTC

#	Line 63 \| Line 63 \| class Atom{ (public)
63		void setLJ( void ) { is_LJ = 1; is_VDW = 0; }
64		int isLJ( void ) { return is_LJ; }
65
66	<	void seVDW( void ) { is_VDW = 1; is_LJ = 0; }
66	>	void setVDW( void ) { is_VDW = 1; is_LJ = 0; }
67		int isVDW( void ) { return is_VDW; }
68
69		void setEAM( void ) { is_EAM = 1; }
70		int isEAM( void ) { return is_EAM; }
71
72	+	void setCharged( void ) { is_charged = 1; }
73	+	int isCharged( void ) { return is_charged; }
74	+
75		virtual int isDirectional( void ) = 0;
76
77
#	Line 105 \| Line 108 \| class Atom{ (public)
108		int c_n_hyd; // the number of hydrogens bonded to the atom
109
110		int has_dipole; // dipole boolean
111	<	int is_VDW; // VDW boolean
112	<	int is_LJ; // LJ boolean
113	<	int is_EAM; //EAM boolean
111	>	int is_VDW; // VDW boolean
112	>	int is_LJ; // LJ boolean
113	>	int is_EAM; // EAM boolean
114	>	int is_charged; // isCharge boolean
115
116		bool hasCoords;
117
#	Line 212 \| Line 216 \| class DirectionalAtom : public Atom { (public)
216		void body2Lab( double r[3] );
217
218
219	+	// Four functions added for derivatives with respect to Euler Angles:
220	+	// (Needed for minimization routines):
221	+
222	+	void getGrad(double gradient[6] );
223	+	void getEulerAngles( double myEuler[3] );
224	+
225	+	double max(double x, double y);
226	+	double min(double x, double y);
227	+
228	+
229		private:
230		int dIndex;
231

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