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root/OpenMD/trunk/src/applications/staticProps/StaticProps.cpp
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Comparing trunk/src/applications/staticProps/StaticProps.cpp (file contents):
Revision 545 by tim, Fri May 27 21:11:24 2005 UTC vs.
Revision 1026 by gezelter, Wed Aug 30 21:04:04 2006 UTC

# Line 56 | Line 56
56   #include "applications/staticProps/GofAngle2.hpp"
57   #include "applications/staticProps/GofXyz.hpp"
58   #include "applications/staticProps/P2OrderParameter.hpp"
59 + #include "applications/staticProps/RippleOP.hpp"
60   #include "applications/staticProps/SCDOrderParameter.hpp"
61   #include "applications/staticProps/DensityPlot.hpp"
62 + #include "applications/staticProps/RhoZ.hpp"
63 + #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
64 + #include "applications/staticProps/Hxy.hpp"
65 + #endif
66  
67   using namespace oopse;
68  
# Line 77 | Line 82 | int main(int argc, char* argv[]){
82    //get the dumpfile name and meta-data file name
83    std::string dumpFileName = args_info.input_arg;
84  
80 –  std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
81 –
85      
86    std::string sele1;
87    std::string sele2;
# Line 104 | Line 107 | int main(int argc, char* argv[]){
107      char* sele2Env = getenv("OOPSE_SELE2");
108      if (sele2Env) {
109        sele2 = sele2Env;            
110 <    } else if(!args_info.scd_given && !args_info.density_given)  {
110 >    } else if (args_info.density_given) {
111 >      sele2 = "select all";
112 >    } else if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given)  {
113        sprintf( painCave.errMsg,
114                 "neither --sele2 option nor $OOPSE_SELE2 is set");
115        painCave.severity = OOPSE_ERROR;
# Line 140 | Line 145 | int main(int argc, char* argv[]){
145  
146    //parse md file and set up the system
147    SimCreator creator;
148 <  SimInfo* info = creator.createSim(mdFileName);
148 >  SimInfo* info = creator.createSim(dumpFileName);
149  
150 <  double maxLen;
150 >  RealType maxLen;
151    if (args_info.length_given) {
152      maxLen = args_info.length_arg;
153    } else {
# Line 171 | Line 176 | int main(int argc, char* argv[]){
176      }
177    } else if (args_info.p2_given) {
178        analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
179 <  } else if (args_info.scd_given) {
179 >  }    else if (args_info.rp2_given){
180 >      analyser = new RippleOP(info, dumpFileName, sele1, sele2);
181 > }else if (args_info.scd_given) {
182        if (batchMode) {
183            analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
184              args_info.begin_arg, args_info.end_arg);
# Line 180 | Line 187 | int main(int argc, char* argv[]){
187            analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
188        }
189    }else if (args_info.density_given) {
190 <      analyser= new DensityPlot(info, dumpFileName, sele1, maxLen, args_info.nrbins_arg);  
190 >      analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);  
191 >  } else if (args_info.slab_density_given) {
192 >      Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
193 >      analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nrbins_arg);
194 > #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
195 >  }else if (args_info.hxy_given) {
196 >    analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, args_info.nbins_y_arg, args_info.nrbins_arg);
197 > #endif
198    }
199      
200    if (args_info.output_given) {

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