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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 543 by tim, Thu May 26 22:45:00 2005 UTC vs.
Revision 963 by tim, Wed May 17 21:51:42 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/SCDOrderParameter.hpp"
60 + #include "applications/staticProps/DensityPlot.hpp"
61 + #include "applications/staticProps/RhoZ.hpp"
62 + #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
63 + #include "applications/staticProps/Hxy.hpp"
64 + #endif
65  
60 –
66   using namespace oopse;
67  
68   int main(int argc, char* argv[]){
# Line 88 | Line 93 | int main(int argc, char* argv[]){
93      char*  sele1Env= getenv("OOPSE_SELE1");
94      if (sele1Env) {
95        sele1 = sele1Env;
96 <    }else {
96 >    }else if (!args_info.scd_given) {
97        sprintf( painCave.errMsg,
98                 "neither --sele1 option nor $OOPSE_SELE1 is set");
99        painCave.severity = OOPSE_ERROR;
# Line 103 | Line 108 | int main(int argc, char* argv[]){
108      char* sele2Env = getenv("OOPSE_SELE2");
109      if (sele2Env) {
110        sele2 = sele2Env;            
111 <    } else {
111 >    } else if (args_info.density_given) {
112 >      sele2 = "select all";
113 >    } else if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given)  {
114        sprintf( painCave.errMsg,
115                 "neither --sele2 option nor $OOPSE_SELE2 is set");
116        painCave.severity = OOPSE_ERROR;
# Line 112 | Line 119 | int main(int argc, char* argv[]){
119      }
120    }
121  
122 +  bool batchMode;
123 +  if (args_info.scd_given){
124 +    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
125 +        batchMode = false;
126 +    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
127 +        if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
128 +            sprintf( painCave.errMsg,
129 +                     "below conditions are not satisfied:\n"
130 +                     "0 <= begin && 0<= end && begin <= end-2\n");
131 +            painCave.severity = OOPSE_ERROR;
132 +            painCave.isFatal = 1;
133 +            simError();                    
134 +        }
135 +        batchMode = true;        
136 +    } else{
137 +        sprintf( painCave.errMsg,
138 +                 "either --sele1, --sele2, --sele3 are specified,"
139 +                 " or --molname, --begin, --end are specified\n");
140 +        painCave.severity = OOPSE_ERROR;
141 +        painCave.isFatal = 1;
142 +        simError();        
143 +    
144 +    }
145 +  }
146 +
147    //parse md file and set up the system
148    SimCreator creator;
149    SimInfo* info = creator.createSim(mdFileName);
150  
151 <  double maxLen;
151 >  RealType maxLen;
152    if (args_info.length_given) {
153      maxLen = args_info.length_arg;
154    } else {
# Line 145 | Line 177 | int main(int argc, char* argv[]){
177      }
178    } else if (args_info.p2_given) {
179        analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
180 +  } else if (args_info.scd_given) {
181 +      if (batchMode) {
182 +          analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
183 +            args_info.begin_arg, args_info.end_arg);
184 +      } else{
185 +          std::string sele3 = args_info.sele3_arg;
186 +          analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
187 +      }
188 +  }else if (args_info.density_given) {
189 +      analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);  
190 +  } else if (args_info.slab_density_given) {
191 +      Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
192 +      analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nrbins_arg);
193 + #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
194 +  }else if (args_info.hxy_given) {
195 +    analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, args_info.nbins_y_arg, args_info.nrbins_arg);
196 + #endif
197    }
198      
199    if (args_info.output_given) {

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