[ViewVC] Diff of: group/trunk/OOPSE-4/src/io/ForceFieldOptions.cpp

Comparing trunk/OOPSE-4/src/io/ForceFieldOptions.cpp (file contents):
Revision 2519 by chuckv, Fri Dec 23 23:04:25 2005 UTC vs.
Revision 2521 by chuckv, Wed Dec 28 21:44:06 2005 UTC

#	Line 40 \| Line 40
40		*/
41		#define __C
42		#include "io/ForceFieldOptions.hpp"
43	<	#include "UseTheForce/fForceOptions.h"
44	<	#include "UseTheForce/DarkSide/fForceOptions_interface.h"
43	>
44		namespace oopse {
45
46		ForceFieldOptions::ForceFieldOptions() {
#	Line 60 \| Line 59 \| namespace oopse {
59		}
60
61
62	<	void ForceFieldOptions::tellFortranOptions(){
64	<	ForceOptions fortranForceOptions;
62	>	void ForceFieldOptions::makeFortranOptions(ForceOptions& fortranForceOptions){
63
64		fortranForceOptions.vdw14scale = this->getvdw14scale();
65	<	fortranForceOptions.vdw14scale = this->getvdw14scale();
68	<
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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