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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 1442 by gezelter, Mon May 10 17:28:26 2010 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) {

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