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root/group/trunk/OOPSE-4/src/applications/staticProps/StaticProps.cpp
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Comparing trunk/OOPSE-4/src/applications/staticProps/StaticProps.cpp (file contents):
Revision 2240 by tim, Thu May 26 22:45:00 2005 UTC vs.
Revision 2241 by tim, Fri May 27 04:41:34 2005 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  
60 –
61   using namespace oopse;
62  
63   int main(int argc, char* argv[]){
# Line 112 | Line 112 | int main(int argc, char* argv[]){
112      }
113    }
114  
115 +  bool batchMode;
116 +  if (args_info.scd_given){
117 +    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
118 +        batchMode = false;
119 +    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
120 +        if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
121 +            sprintf( painCave.errMsg,
122 +                     "below conditions are not satisfied:\n"
123 +                     "0 <= begin && 0<= end && begin <= end-2\n");
124 +            painCave.severity = OOPSE_ERROR;
125 +            painCave.isFatal = 1;
126 +            simError();                    
127 +        }
128 +        batchMode = true;        
129 +    } else{
130 +        sprintf( painCave.errMsg,
131 +                 "either --sele1, --sele2, --sele3 are specified,"
132 +                 " or --molname, --begin, --end are specified\n");
133 +        painCave.severity = OOPSE_ERROR;
134 +        painCave.isFatal = 1;
135 +        simError();        
136 +    
137 +    }
138 +  }
139 +
140    //parse md file and set up the system
141    SimCreator creator;
142    SimInfo* info = creator.createSim(mdFileName);
# Line 145 | Line 170 | int main(int argc, char* argv[]){
170      }
171    } else if (args_info.p2_given) {
172        analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
173 +  } else if (args_info.scd_given) {
174 +      if (batchMode) {
175 +          analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
176 +            args_info.begin_arg, args_info.end_arg);
177 +      } else{
178 +          std::string sele3 = args_info.sele3_arg;
179 +          analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
180 +      }
181    }
182      
183    if (args_info.output_given) {

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