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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 955 by xsun, Fri May 12 21:34:43 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 + #include "applications/staticProps/Hxy.hpp"
63  
60 –
64   using namespace oopse;
65  
66   int main(int argc, char* argv[]){
# Line 88 | Line 91 | int main(int argc, char* argv[]){
91      char*  sele1Env= getenv("OOPSE_SELE1");
92      if (sele1Env) {
93        sele1 = sele1Env;
94 <    }else {
94 >    }else if (!args_info.scd_given) {
95        sprintf( painCave.errMsg,
96                 "neither --sele1 option nor $OOPSE_SELE1 is set");
97        painCave.severity = OOPSE_ERROR;
# Line 103 | Line 106 | int main(int argc, char* argv[]){
106      char* sele2Env = getenv("OOPSE_SELE2");
107      if (sele2Env) {
108        sele2 = sele2Env;            
109 <    } else {
109 >    } else if (args_info.density_given) {
110 >      sele2 = "select all";
111 >    } else if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given)  {
112        sprintf( painCave.errMsg,
113                 "neither --sele2 option nor $OOPSE_SELE2 is set");
114        painCave.severity = OOPSE_ERROR;
# Line 112 | Line 117 | int main(int argc, char* argv[]){
117      }
118    }
119  
120 +  bool batchMode;
121 +  if (args_info.scd_given){
122 +    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
123 +        batchMode = false;
124 +    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
125 +        if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
126 +            sprintf( painCave.errMsg,
127 +                     "below conditions are not satisfied:\n"
128 +                     "0 <= begin && 0<= end && begin <= end-2\n");
129 +            painCave.severity = OOPSE_ERROR;
130 +            painCave.isFatal = 1;
131 +            simError();                    
132 +        }
133 +        batchMode = true;        
134 +    } else{
135 +        sprintf( painCave.errMsg,
136 +                 "either --sele1, --sele2, --sele3 are specified,"
137 +                 " or --molname, --begin, --end are specified\n");
138 +        painCave.severity = OOPSE_ERROR;
139 +        painCave.isFatal = 1;
140 +        simError();        
141 +    
142 +    }
143 +  }
144 +
145    //parse md file and set up the system
146    SimCreator creator;
147    SimInfo* info = creator.createSim(mdFileName);
# Line 145 | Line 175 | int main(int argc, char* argv[]){
175      }
176    } else if (args_info.p2_given) {
177        analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
178 +  } else if (args_info.scd_given) {
179 +      if (batchMode) {
180 +          analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
181 +            args_info.begin_arg, args_info.end_arg);
182 +      } else{
183 +          std::string sele3 = args_info.sele3_arg;
184 +          analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
185 +      }
186 +  }else if (args_info.density_given) {
187 +      analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);  
188 +  } else if (args_info.slab_density_given) {
189 +      Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
190 +      analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nrbins_arg);
191 +  }else if (args_info.hxy_given) {
192 +      analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, args_info.nbins_y_arg, args_info.nrbins_arg);
193    }
194      
195    if (args_info.output_given) {

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