[ViewVC] Diff of: group/branches/new_design/OOPSE-3.0/src/types/MorseBondType.hpp

Comparing branches/new_design/OOPSE-3.0/src/types/MorseBondType.hpp (file contents):
Revision 1745 by gezelter, Tue Nov 16 22:04:26 2004 UTC vs.
Revision 1746 by tim, Wed Nov 17 06:37:56 2004 UTC

#	Line 19 \| Line 19 \| namespace oopse {
19
20		public:
21
22	<	MorseBondType(double myD, double myBeta, double myR0) : BondType() {
23	<	De = myD;
24	<	beta = myBeta;
25	<	r0 = myR0;
22	>	MorseBondType( double myR0, double myD, double myBeta)
23	>	: BondType(myR0), De(myD), beta(myBeta) {
24		}
25
26		void setWellDepth(double myD) { De = myD;}
27	<	void setEquilibriumBondLength(double r) { r0 = r; }
27	>
28		void setBeta(double myBeta) { beta = myBeta; }
29	+
30		void setWellDepthAndForceConstant(double myD, double myK) {
31		De = myD;
32		beta = sqrt(myK/(2.0*De));
33		}
34
35		double getWellDepth() {return De;}
36	<	double getEquilibriumBondLength() {return r0;}
36	>
37		double getBeta() {return beta;}
38	+
39		double getForceConstant() {return 2.0Debeta*beta;}
40
41		void calcForce(double r, double& V, double& dVdr) {
#	Line 53 \| Line 53 \| namespace oopse {
53
54		double De;
55		double beta;
56	–	double r0;
56
57		};
58		}

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