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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 1934 by gezelter, Mon Aug 26 14:15:09 2013 UTC vs.
Revision 2071 by gezelter, Sat Mar 7 21:41:51 2015 UTC

# Line 64 | Line 64
64   #include "applications/dynamicProps/SystemDipoleCorrFunc.hpp"
65   #include "applications/dynamicProps/MomentumCorrFunc.hpp"
66   #include "applications/dynamicProps/cOHz.hpp"
67 + #include "applications/dynamicProps/BondCorrFunc.hpp"
68 + #include "applications/dynamicProps/FreqFlucCorrFunc.hpp"
69  
70   using namespace OpenMD;
71  
# Line 76 | Line 78 | int main(int argc, char* argv[]){
78      exit(1) ;
79    }
80  
79 –
81    //get the dumpfile name and meta-data file name
82    std::string dumpFileName = args_info.input_arg;
83      
84    std::string sele1;
85    std::string sele2;
86 <
86 >  
87 >  // check the first selection argument, or set it to the environment
88 >  // variable, or failing that, set it to "select all"
89 >  
90    if (args_info.sele1_given) {
91      sele1 = args_info.sele1_arg;
92 <  }else {
92 >  } else {
93      char*  sele1Env= getenv("SELECTION1");
94      if (sele1Env) {
95        sele1 = sele1Env;
96 <    }else {
97 <      sprintf( painCave.errMsg,
94 <               "neither --sele1 option nor $SELECTION1 is set");
95 <      painCave.severity = OPENMD_ERROR;
96 <      painCave.isFatal = 1;
97 <      simError();
96 >    } else {
97 >      sele1 = "select all";
98      }
99    }
100 <    
100 >  
101 >  // check the second selection argument, or set it to the environment
102 >  // variable, or failing that, set it to the first selection
103 >  
104    if (args_info.sele2_given) {
105      sele2 = args_info.sele2_arg;
106    } else {
107      char* sele2Env = getenv("SELECTION2");
108      if (sele2Env) {
109        sele2 = sele2Env;            
110 <    } else {
110 >    } else {
111 >      //If sele2 is not specified, then the default behavior
112 >      //should be what is already intended for sele1
113        sele2 = sele1;
114      }
115    }
# Line 122 | Line 127 | int main(int argc, char* argv[]){
127    SimCreator creator;
128    SimInfo* info = creator.createSim(dumpFileName, false);
129  
130 <  TimeCorrFunc* corrFunc;
130 >  TimeCorrFunc* corrFunc = NULL;
131    if(args_info.sdcorr_given){
132 <    corrFunc = new SystemDipoleCorrFunc(info, dumpFileName, sele1, sele2, memSize);
132 >    corrFunc = new SystemDipoleCorrFunc(info, dumpFileName, sele1, sele2,
133 >                                        memSize);
134    } else if (args_info.selecorr_given){
135      corrFunc = new SelectionCorrFunc(info, dumpFileName, sele1, sele2, memSize);
136    } else if (args_info.dcorr_given){
# Line 136 | Line 142 | int main(int argc, char* argv[]){
142    } else if (args_info.thetacorr_given) {
143      corrFunc = new ThetaCorrFunc(info, dumpFileName, sele1, sele2, memSize);
144    } else if (args_info.drcorr_given) {
145 <    corrFunc = new DirectionalRCorrFunc(info, dumpFileName, sele1, sele2, memSize);
145 >    corrFunc = new DirectionalRCorrFunc(info, dumpFileName, sele1, sele2,
146 >                                        memSize);
147    } else if (args_info.vcorr_given) {
148      corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2, memSize);
149 +  } else if (args_info.vcorrZ_given) {
150 +    corrFunc = new VCorrFuncZ(info, dumpFileName, sele1, sele2, memSize);
151 +  } else if (args_info.vcorrR_given) {
152 +    corrFunc = new VCorrFuncR(info, dumpFileName, sele1, sele2, memSize);
153 +  } else if (args_info.bondcorr_given) {
154 +    corrFunc = new BondCorrFunc(info, dumpFileName, sele1, memSize);
155    } else if (args_info.helfandEcorr_given){
156      corrFunc = new EnergyCorrFunc(info, dumpFileName, sele1, sele2, memSize);
157    } else if (args_info.stresscorr_given){
158      corrFunc = new StressCorrFunc(info, dumpFileName, sele1, sele2, memSize);
159    } else if (args_info.momentum_given){
160      corrFunc = new MomentumCorrFunc(info, dumpFileName, sele1, sele2, memSize);
161 +  } else if (args_info.freqfluccorr_given){
162 +    corrFunc = new FreqFlucCorrFunc(info, dumpFileName, sele1, sele2, memSize);
163    } else if (args_info.lcorr_given) {
164 <    int order;
164 >    int order(0);
165      if (args_info.order_given)
166          order = args_info.order_arg;
167      else {
# Line 157 | Line 172 | int main(int argc, char* argv[]){
172        simError();
173      }
174          
175 <    corrFunc = new LegendreCorrFunc(info, dumpFileName, sele1, sele2, order, memSize);
175 >    corrFunc = new LegendreCorrFunc(info, dumpFileName, sele1, sele2, order,
176 >                                    memSize);
177    } else if (args_info.lcorrZ_given) {
178 <    int order;
178 >    int order(0);
179      if (args_info.order_given)
180          order = args_info.order_arg;
181      else {
# Line 170 | Line 186 | int main(int argc, char* argv[]){
186        simError();
187      }
188          
189 <    corrFunc = new LegendreCorrFuncZ(info, dumpFileName, sele1, sele2, order, args_info.nzbins_arg, memSize);
189 >    corrFunc = new LegendreCorrFuncZ(info, dumpFileName, sele1, sele2, order,
190 >                                     args_info.nzbins_arg, memSize);
191  
192    } else if (args_info.cohZ_given) {
193 <    int order;
193 >    int order(0);
194      if (args_info.order_given)
195          order = args_info.order_arg;
196      else {
# Line 184 | Line 201 | int main(int argc, char* argv[]){
201        simError();
202      }
203          
204 <    corrFunc = new COHZ(info, dumpFileName, sele1, sele2, order, args_info.nzbins_arg, memSize);
204 >    corrFunc = new COHZ(info, dumpFileName, sele1, sele2, order,
205 >                        args_info.nzbins_arg, memSize);
206  
207    }
208  
209  
192 –
210    if (args_info.output_given) {
211      corrFunc->setOutputName(args_info.output_arg);
212    }

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