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root/OpenMD/branches/development/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.
branches/development/src/applications/dynamicProps/DynamicProps.cpp (file contents), Revision 1629 by gezelter, Wed Sep 14 21:15:17 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	+	#include "applications/dynamicProps/MomentumCorrFunc.hpp"
64
65
66	+
67		using namespace OpenMD;
68
69		int main(int argc, char* argv[]){
#	Line 106 | Line 111 | int main(int argc, char* argv[]){
111		}
112		}
113
114	+	// use the memory string to figure out how much memory we can use:
115	+	char *end;
116	+	long long int memSize = memparse(args_info.memory_arg, &end);
117	+	sprintf( painCave.errMsg,
118	+	"Amount of memory being used: %llu bytes\n", memSize);
119	+	painCave.severity = OPENMD_INFO;
120	+	painCave.isFatal = 0;
121	+	simError();
122	+
123		//parse md file and set up the system
124		SimCreator creator;
125		SimInfo* info = creator.createSim(dumpFileName, false);
126
127
128		TimeCorrFunc* corrFunc;
129	<	if (args_info.dcorr_given){
130	<	corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2);
129	>	if(args_info.sdcorr_given){
130	>	corrFunc = new SystemDipoleCorrFunc(info, dumpFileName, sele1, sele2, memSize);
131	>	} else if (args_info.dcorr_given){
132	>	corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2, memSize);
133		} else if (args_info.rcorr_given) {
134	<	corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2);
134	>	corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2, memSize);
135		} else if (args_info.r_rcorr_given) {
136	<	corrFunc = new RadialRCorrFunc(info, dumpFileName, sele1, sele2);
136	>	corrFunc = new RadialRCorrFunc(info, dumpFileName, sele1, sele2, memSize);
137		} else if (args_info.thetacorr_given) {
138	<	corrFunc = new ThetaCorrFunc(info, dumpFileName, sele1, sele2);
138	>	corrFunc = new ThetaCorrFunc(info, dumpFileName, sele1, sele2, memSize);
139		} else if (args_info.drcorr_given) {
140	<	corrFunc = new DirectionalRCorrFunc(info, dumpFileName, sele1, sele2);
140	>	corrFunc = new DirectionalRCorrFunc(info, dumpFileName, sele1, sele2, memSize);
141		} else if (args_info.vcorr_given) {
142	<	corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2);
142	>	corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2, memSize);
143		} else if (args_info.helfandEcorr_given){
144	<	corrFunc = new EnergyCorrFunc(info, dumpFileName, sele1, sele2);
144	>	corrFunc = new EnergyCorrFunc(info, dumpFileName, sele1, sele2, memSize);
145	>	} else if (args_info.stresscorr_given){
146	>	corrFunc = new StressCorrFunc(info, dumpFileName, sele1, sele2, memSize);
147	>	} else if (args_info.momentum_given){
148	>	corrFunc = new MomentumCorrFunc(info, dumpFileName, sele1, sele2, memSize);
149		} else if (args_info.lcorr_given) {
150		int order;
151		if (args_info.order_given)
#	Line 138 | Line 158 | int main(int argc, char* argv[]){
158		simError();
159		}
160
161	<	corrFunc = new LegendreCorrFunc(info, dumpFileName, sele1, sele2, order);
161	>	corrFunc = new LegendreCorrFunc(info, dumpFileName, sele1, sele2, order, memSize);
162		}
163
164		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.
branches/development/src/applications/dynamicProps/DynamicProps.cpp (property svn:keywords), Revision 1629 by gezelter, Wed Sep 14 21:15:17 2011 UTC

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