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root/OpenMD/branches/development/src/applications/dynamicProps/DynamicProps.cpp
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trunk/src/applications/dynamicProps/DynamicProps.cpp (file contents), Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC vs.
branches/development/src/applications/dynamicProps/DynamicProps.cpp (file contents), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

# Line 36 | Line 36
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38   * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   #include <iostream>
# Line 46 | Line 47
47   #include "brains/Register.hpp"
48   #include "brains/SimCreator.hpp"
49   #include "brains/SimInfo.hpp"
50 + #include "utils/StringUtils.hpp"
51   #include "utils/simError.h"
52  
53   #include "applications/dynamicProps/DynamicPropsCmd.h"
# Line 57 | Line 59
59   #include "applications/dynamicProps/ThetaCorrFunc.hpp"
60   #include "applications/dynamicProps/DirectionalRCorrFunc.hpp"
61   #include "applications/dynamicProps/EnergyCorrFunc.hpp"
62 + #include "applications/dynamicProps/StressCorrFunc.hpp"
63 + #include "applications/dynamicProps/SystemDipoleCorrFunc.hpp"
64 + #include "applications/dynamicProps/MomentumCorrFunc.hpp"
65  
66  
67 +
68   using namespace OpenMD;
69  
70   int main(int argc, char* argv[]){
# Line 106 | Line 112 | int main(int argc, char* argv[]){
112      }
113    }
114  
115 +  // use the memory string to figure out how much memory we can use:
116 +  char *end;
117 +  long long int memSize = memparse(args_info.memory_arg, &end);
118 +  sprintf( painCave.errMsg,
119 +           "Amount of memory being used: %llu bytes\n", memSize);
120 +  painCave.severity = OPENMD_INFO;
121 +  painCave.isFatal = 0;
122 +  simError();    
123 +
124    //parse md file and set up the system
125    SimCreator creator;
126    SimInfo* info = creator.createSim(dumpFileName, false);
127  
128  
129    TimeCorrFunc* corrFunc;
130 <  if (args_info.dcorr_given){
131 <    corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2);
130 >  if(args_info.sdcorr_given){
131 >    corrFunc = new SystemDipoleCorrFunc(info, dumpFileName, sele1, sele2, memSize);
132 >  } else if (args_info.dcorr_given){
133 >    corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2, memSize);
134    } else if (args_info.rcorr_given) {
135 <    corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2);
135 >    corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2, memSize);
136    } else if (args_info.r_rcorr_given) {
137 <    corrFunc = new RadialRCorrFunc(info, dumpFileName, sele1, sele2);
137 >    corrFunc = new RadialRCorrFunc(info, dumpFileName, sele1, sele2, memSize);
138    } else if (args_info.thetacorr_given) {
139 <    corrFunc = new ThetaCorrFunc(info, dumpFileName, sele1, sele2);
139 >    corrFunc = new ThetaCorrFunc(info, dumpFileName, sele1, sele2, memSize);
140    } else if (args_info.drcorr_given) {
141 <    corrFunc = new DirectionalRCorrFunc(info, dumpFileName, sele1, sele2);
141 >    corrFunc = new DirectionalRCorrFunc(info, dumpFileName, sele1, sele2, memSize);
142    } else if (args_info.vcorr_given) {
143 <    corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2);
143 >    corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2, memSize);
144    } else if (args_info.helfandEcorr_given){
145 <    corrFunc = new EnergyCorrFunc(info, dumpFileName, sele1, sele2);  
145 >    corrFunc = new EnergyCorrFunc(info, dumpFileName, sele1, sele2, memSize);
146 >  } else if (args_info.stresscorr_given){
147 >    corrFunc = new StressCorrFunc(info, dumpFileName, sele1, sele2, memSize);
148 >  } else if (args_info.momentum_given){
149 >    corrFunc = new MomentumCorrFunc(info, dumpFileName, sele1, sele2, memSize);
150    } else if (args_info.lcorr_given) {
151      int order;
152      if (args_info.order_given)
# Line 138 | Line 159 | int main(int argc, char* argv[]){
159        simError();
160      }
161          
162 <    corrFunc = new LegendreCorrFunc(info, dumpFileName, sele1, sele2, order);
162 >    corrFunc = new LegendreCorrFunc(info, dumpFileName, sele1, sele2, order, memSize);
163    }
164  
165    if (args_info.output_given) {

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