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root/OpenMD/trunk/src/applications/dynamicProps/DynamicProps.cpp

Comparing trunk/src/applications/dynamicProps/DynamicProps.cpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1604 by jmichalk, Mon Aug 8 18:53:40 2011 UTC

#	Line 46 | Line 46
46		#include "brains/Register.hpp"
47		#include "brains/SimCreator.hpp"
48		#include "brains/SimInfo.hpp"
49	+	#include "utils/StringUtils.hpp"
50		#include "utils/simError.h"
51
52		#include "applications/dynamicProps/DynamicPropsCmd.h"
#	Line 57 | Line 58
58		#include "applications/dynamicProps/ThetaCorrFunc.hpp"
59		#include "applications/dynamicProps/DirectionalRCorrFunc.hpp"
60		#include "applications/dynamicProps/EnergyCorrFunc.hpp"
61	+	#include "applications/dynamicProps/StressCorrFunc.hpp"
62	+	#include "applications/dynamicProps/SystemDipoleCorrFunc.hpp"
63
64
65		using namespace OpenMD;
#	Line 106 | Line 109 | int main(int argc, char* argv[]){
109		}
110		}
111
112	+	// use the memory string to figure out how much memory we can use:
113	+	char *end;
114	+	long long int memSize = memparse(args_info.memory_arg, &end);
115	+	sprintf( painCave.errMsg,
116	+	"Amount of memory being used: %llu bytes\n", memSize);
117	+	painCave.severity = OPENMD_INFO;
118	+	painCave.isFatal = 0;
119	+	simError();
120	+
121		//parse md file and set up the system
122		SimCreator creator;
123		SimInfo* info = creator.createSim(dumpFileName, false);
124
125
126		TimeCorrFunc* corrFunc;
127	<	if (args_info.dcorr_given){
128	<	corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2);
127	>	if(args_info.sdcorr_given){
128	>	corrFunc = new SystemDipoleCorrFunc(info, dumpFileName, sele1, sele2, memSize);
129	>	} else if (args_info.dcorr_given){
130	>	corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2, memSize);
131		} else if (args_info.rcorr_given) {
132	<	corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2);
132	>	corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2, memSize);
133		} else if (args_info.r_rcorr_given) {
134	<	corrFunc = new RadialRCorrFunc(info, dumpFileName, sele1, sele2);
134	>	corrFunc = new RadialRCorrFunc(info, dumpFileName, sele1, sele2, memSize);
135		} else if (args_info.thetacorr_given) {
136	<	corrFunc = new ThetaCorrFunc(info, dumpFileName, sele1, sele2);
136	>	corrFunc = new ThetaCorrFunc(info, dumpFileName, sele1, sele2, memSize);
137		} else if (args_info.drcorr_given) {
138	<	corrFunc = new DirectionalRCorrFunc(info, dumpFileName, sele1, sele2);
138	>	corrFunc = new DirectionalRCorrFunc(info, dumpFileName, sele1, sele2, memSize);
139		} else if (args_info.vcorr_given) {
140	<	corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2);
140	>	corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2, memSize);
141		} else if (args_info.helfandEcorr_given){
142	<	corrFunc = new EnergyCorrFunc(info, dumpFileName, sele1, sele2);
142	>	corrFunc = new EnergyCorrFunc(info, dumpFileName, sele1, sele2, memSize);
143	>	} else if (args_info.stresscorr_given){
144	>	corrFunc = new StressCorrFunc(info, dumpFileName, sele1, sele2, memSize);
145		} else if (args_info.lcorr_given) {
146		int order;
147		if (args_info.order_given)
#	Line 138 | Line 154 | int main(int argc, char* argv[]){
154		simError();
155		}
156
157	<	corrFunc = new LegendreCorrFunc(info, dumpFileName, sele1, sele2, order);
157	>	corrFunc = new LegendreCorrFunc(info, dumpFileName, sele1, sele2, order, memSize);
158		}
159
160		if (args_info.output_given) {

Comparing trunk/src/applications/dynamicProps/DynamicProps.cpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1604 by jmichalk, Mon Aug 8 18:53:40 2011 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

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