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root/OpenMD/trunk/src/applications/dynamicProps/DynamicProps.cpp
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Comparing trunk/src/applications/dynamicProps/DynamicProps.cpp (file contents):
Revision 1565 by chuckv, Thu May 19 14:28:04 2011 UTC vs.
Revision 1615 by gezelter, Fri Aug 26 17:55:44 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 58 | Line 59
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   using namespace OpenMD;
# Line 107 | Line 110 | int main(int argc, char* argv[]){
110      }
111    }
112  
113 +  // use the memory string to figure out how much memory we can use:
114 +  char *end;
115 +  long long int memSize = memparse(args_info.memory_arg, &end);
116 +  sprintf( painCave.errMsg,
117 +           "Amount of memory being used: %llu bytes\n", memSize);
118 +  painCave.severity = OPENMD_INFO;
119 +  painCave.isFatal = 0;
120 +  simError();
121 +    
122    //parse md file and set up the system
123    SimCreator creator;
124    SimInfo* info = creator.createSim(dumpFileName, false);
125  
126  
127    TimeCorrFunc* corrFunc;
128 <  if (args_info.dcorr_given){
129 <    corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2);
128 >  if(args_info.sdcorr_given){
129 >    corrFunc = new SystemDipoleCorrFunc(info, dumpFileName, sele1, sele2, memSize);
130 >  } else if (args_info.dcorr_given){
131 >    corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2, memSize);
132    } else if (args_info.rcorr_given) {
133 <    corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2);
133 >    corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2, memSize);
134    } else if (args_info.r_rcorr_given) {
135 <    corrFunc = new RadialRCorrFunc(info, dumpFileName, sele1, sele2);
135 >    corrFunc = new RadialRCorrFunc(info, dumpFileName, sele1, sele2, memSize);
136    } else if (args_info.thetacorr_given) {
137 <    corrFunc = new ThetaCorrFunc(info, dumpFileName, sele1, sele2);
137 >    corrFunc = new ThetaCorrFunc(info, dumpFileName, sele1, sele2, memSize);
138    } else if (args_info.drcorr_given) {
139 <    corrFunc = new DirectionalRCorrFunc(info, dumpFileName, sele1, sele2);
139 >    corrFunc = new DirectionalRCorrFunc(info, dumpFileName, sele1, sele2, memSize);
140    } else if (args_info.vcorr_given) {
141 <    corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2);
141 >    corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2, memSize);
142    } else if (args_info.helfandEcorr_given){
143 <    corrFunc = new EnergyCorrFunc(info, dumpFileName, sele1, sele2);
144 <  } else if (args_info.StresCorrFunc_given){
145 <    corrFunc = new StressCorrFunc(info, dumpFileName, sele1, sele2);
143 >    corrFunc = new EnergyCorrFunc(info, dumpFileName, sele1, sele2, memSize);
144 >  } else if (args_info.stresscorr_given){
145 >    corrFunc = new StressCorrFunc(info, dumpFileName, sele1, sele2, memSize);
146 >  } else if (args_info.momentum_given){
147 >    corrFunc = new MomentumCorrFunc(info, dumpFileName, sele1, sele2, memSize);
148    } else if (args_info.lcorr_given) {
149      int order;
150      if (args_info.order_given)
# Line 141 | Line 157 | int main(int argc, char* argv[]){
157        simError();
158      }
159          
160 <    corrFunc = new LegendreCorrFunc(info, dumpFileName, sele1, sele2, order);
160 >    corrFunc = new LegendreCorrFunc(info, dumpFileName, sele1, sele2, order, memSize);
161    }
162  
163    if (args_info.output_given) {

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