[ViewVC] Diff of: OpenMD/trunk/src/io/ForceFieldOptions.cpp

Comparing trunk/src/io/ForceFieldOptions.cpp (file contents):
Revision 805 by gezelter, Thu Dec 8 22:05:16 2005 UTC vs.
Revision 822 by chuckv, Wed Dec 28 21:44:06 2005 UTC

#	Line 38 \| Line 38
38		* University of Notre Dame has been advised of the possibility of
39		* such damages.
40		*/
41	<
41	>	#define __C
42		#include "io/ForceFieldOptions.hpp"
43	+
44		namespace oopse {
45
46		ForceFieldOptions::ForceFieldOptions() {
#	Line 57 \| Line 58 \| namespace oopse {
58		DefineOptionalParameterWithDefaultValue(dielectric, "dielectric", 1.0);
59		}
60
61	+
62	+	void ForceFieldOptions::makeFortranOptions(ForceOptions& fortranForceOptions){
63	+
64	+	fortranForceOptions.vdw14scale = this->getvdw14scale();
65	+	fortranForceOptions.electrostatic14scale = this->getelectrostatic14scale();
66	+
67	+	std::string DistanceMix = this->getDistanceMixingRule();
68	+	toUpper(DistanceMix);
69	+	if(DistanceMix == "ARITHMETIC"){
70	+	fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE;
71	+	}else if(DistanceMix == "GEOMETRIC"){
72	+	fortranForceOptions.DistanceMixingRule = GEOMETRIC_MIXING_RULE;
73	+	}else{
74	+	fortranForceOptions.DistanceMixingRule = ARITHMETIC_MIXING_RULE;
75	+	}
76	+	std::string EnergyMix = this->getEnergyMixingRule();
77	+	toUpper(EnergyMix);
78	+	if(EnergyMix == "ARITHMETIC"){
79	+	fortranForceOptions.EnergyMixingRule = ARITHMETIC_MIXING_RULE;
80	+	}else if(EnergyMix == "GEOMETRIC"){
81	+	fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE;
82	+	}else{
83	+	fortranForceOptions.EnergyMixingRule = GEOMETRIC_MIXING_RULE;
84	+	}
85	+
86	+
87	+	}
88	+
89		}

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