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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 545 by tim, Fri May 27 21:11:24 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 + #include "applications/staticProps/DensityPlot.hpp"
61  
62   using namespace oopse;
63  
# Line 85 | Line 89 | int main(int argc, char* argv[]){
89      char*  sele1Env= getenv("OOPSE_SELE1");
90      if (sele1Env) {
91        sele1 = sele1Env;
92 <    }else {
92 >    }else if (!args_info.scd_given) {
93        sprintf( painCave.errMsg,
94                 "neither --sele1 option nor $OOPSE_SELE1 is set");
95        painCave.severity = OOPSE_ERROR;
# Line 100 | Line 104 | int main(int argc, char* argv[]){
104      char* sele2Env = getenv("OOPSE_SELE2");
105      if (sele2Env) {
106        sele2 = sele2Env;            
107 <    } else {
107 >    } else if(!args_info.scd_given && !args_info.density_given)  {
108        sprintf( painCave.errMsg,
109                 "neither --sele2 option nor $OOPSE_SELE2 is set");
110        painCave.severity = OOPSE_ERROR;
# Line 109 | Line 113 | int main(int argc, char* argv[]){
113      }
114    }
115  
116 +  bool batchMode;
117 +  if (args_info.scd_given){
118 +    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
119 +        batchMode = false;
120 +    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
121 +        if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
122 +            sprintf( painCave.errMsg,
123 +                     "below conditions are not satisfied:\n"
124 +                     "0 <= begin && 0<= end && begin <= end-2\n");
125 +            painCave.severity = OOPSE_ERROR;
126 +            painCave.isFatal = 1;
127 +            simError();                    
128 +        }
129 +        batchMode = true;        
130 +    } else{
131 +        sprintf( painCave.errMsg,
132 +                 "either --sele1, --sele2, --sele3 are specified,"
133 +                 " or --molname, --begin, --end are specified\n");
134 +        painCave.severity = OOPSE_ERROR;
135 +        painCave.isFatal = 1;
136 +        simError();        
137 +    
138 +    }
139 +  }
140 +
141    //parse md file and set up the system
142    SimCreator creator;
143    SimInfo* info = creator.createSim(mdFileName);
# Line 121 | Line 150 | int main(int argc, char* argv[]){
150      maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
151    }    
152  
153 <  RadialDistrFunc* rdf;
153 >  StaticAnalyser* analyser;
154    if (args_info.gofr_given){
155 <    rdf= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
155 >    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
156    } else if (args_info.r_theta_given) {
157 <    rdf  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
157 >    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
158    } else if (args_info.r_omega_given) {
159 <    rdf  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
159 >    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
160    } else if (args_info.theta_omega_given) {
161 <    rdf  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
161 >    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
162    } else if (args_info.gxyz_given) {
163      if (args_info.refsele_given) {
164 <      rdf= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
164 >      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
165      } else {
166        sprintf( painCave.errMsg,
167                 "--refsele must set when --gxyz is used");
# Line 140 | Line 169 | int main(int argc, char* argv[]){
169        painCave.isFatal = 1;
170        simError();  
171      }
172 +  } else if (args_info.p2_given) {
173 +      analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
174 +  } else if (args_info.scd_given) {
175 +      if (batchMode) {
176 +          analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
177 +            args_info.begin_arg, args_info.end_arg);
178 +      } else{
179 +          std::string sele3 = args_info.sele3_arg;
180 +          analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
181 +      }
182 +  }else if (args_info.density_given) {
183 +      analyser= new DensityPlot(info, dumpFileName, sele1, maxLen, args_info.nrbins_arg);  
184    }
185      
186    if (args_info.output_given) {
187 <    rdf->setOutputName(args_info.output_arg);
187 >    analyser->setOutputName(args_info.output_arg);
188    }
189    if (args_info.step_given) {
190 <    rdf->setStep(args_info.step_arg);
190 >    analyser->setStep(args_info.step_arg);
191    }
192  
193 <  rdf->process();
193 >  analyser->process();
194  
195 <  delete rdf;    
195 >  delete analyser;    
196    delete info;
197  
198    return 0;  

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