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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 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 544 by tim, Fri May 27 04:41:34 2005 UTC

# Line 50 | Line 50
50   #include "utils/simError.h"
51  
52   #include "applications/staticProps/StaticPropsCmd.h"
53 + #include "applications/staticProps/StaticAnalyser.hpp"
54   #include "applications/staticProps/GofR.hpp"
55   #include "applications/staticProps/GofRAngle.hpp"
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  
61   using namespace oopse;
62  
# Line 109 | 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 121 | Line 149 | int main(int argc, char* argv[]){
149      maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
150    }    
151  
152 <  RadialDistrFunc* rdf;
152 >  StaticAnalyser* analyser;
153    if (args_info.gofr_given){
154 <    rdf= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
154 >    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
155    } else if (args_info.r_theta_given) {
156 <    rdf  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
156 >    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
157    } else if (args_info.r_omega_given) {
158 <    rdf  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
158 >    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
159    } else if (args_info.theta_omega_given) {
160 <    rdf  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
160 >    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
161    } else if (args_info.gxyz_given) {
162      if (args_info.refsele_given) {
163 <      rdf= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
163 >      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
164      } else {
165        sprintf( painCave.errMsg,
166                 "--refsele must set when --gxyz is used");
# Line 140 | Line 168 | int main(int argc, char* argv[]){
168        painCave.isFatal = 1;
169        simError();  
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) {
184 <    rdf->setOutputName(args_info.output_arg);
184 >    analyser->setOutputName(args_info.output_arg);
185    }
186    if (args_info.step_given) {
187 <    rdf->setStep(args_info.step_arg);
187 >    analyser->setStep(args_info.step_arg);
188    }
189  
190 <  rdf->process();
190 >  analyser->process();
191  
192 <  delete rdf;    
192 >  delete analyser;    
193    delete info;
194  
195    return 0;  

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