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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 558 by tim, Mon Jun 13 18:25:30 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.density_given) {
108 >      sele2 = "select all";
109 >    } else if(!args_info.scd_given && !args_info.density_given)  {
110        sprintf( painCave.errMsg,
111                 "neither --sele2 option nor $OOPSE_SELE2 is set");
112        painCave.severity = OOPSE_ERROR;
# Line 109 | Line 115 | int main(int argc, char* argv[]){
115      }
116    }
117  
118 +  bool batchMode;
119 +  if (args_info.scd_given){
120 +    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
121 +        batchMode = false;
122 +    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
123 +        if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
124 +            sprintf( painCave.errMsg,
125 +                     "below conditions are not satisfied:\n"
126 +                     "0 <= begin && 0<= end && begin <= end-2\n");
127 +            painCave.severity = OOPSE_ERROR;
128 +            painCave.isFatal = 1;
129 +            simError();                    
130 +        }
131 +        batchMode = true;        
132 +    } else{
133 +        sprintf( painCave.errMsg,
134 +                 "either --sele1, --sele2, --sele3 are specified,"
135 +                 " or --molname, --begin, --end are specified\n");
136 +        painCave.severity = OOPSE_ERROR;
137 +        painCave.isFatal = 1;
138 +        simError();        
139 +    
140 +    }
141 +  }
142 +
143    //parse md file and set up the system
144    SimCreator creator;
145    SimInfo* info = creator.createSim(mdFileName);
# Line 121 | Line 152 | int main(int argc, char* argv[]){
152      maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
153    }    
154  
155 <  RadialDistrFunc* rdf;
155 >  StaticAnalyser* analyser;
156    if (args_info.gofr_given){
157 <    rdf= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
157 >    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
158    } else if (args_info.r_theta_given) {
159 <    rdf  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
159 >    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
160    } else if (args_info.r_omega_given) {
161 <    rdf  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
161 >    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
162    } else if (args_info.theta_omega_given) {
163 <    rdf  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
163 >    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
164    } else if (args_info.gxyz_given) {
165      if (args_info.refsele_given) {
166 <      rdf= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
166 >      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
167      } else {
168        sprintf( painCave.errMsg,
169                 "--refsele must set when --gxyz is used");
# Line 140 | Line 171 | int main(int argc, char* argv[]){
171        painCave.isFatal = 1;
172        simError();  
173      }
174 +  } else if (args_info.p2_given) {
175 +      analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
176 +  } else if (args_info.scd_given) {
177 +      if (batchMode) {
178 +          analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
179 +            args_info.begin_arg, args_info.end_arg);
180 +      } else{
181 +          std::string sele3 = args_info.sele3_arg;
182 +          analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
183 +      }
184 +  }else if (args_info.density_given) {
185 +      analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);  
186    }
187      
188    if (args_info.output_given) {
189 <    rdf->setOutputName(args_info.output_arg);
189 >    analyser->setOutputName(args_info.output_arg);
190    }
191    if (args_info.step_given) {
192 <    rdf->setStep(args_info.step_arg);
192 >    analyser->setStep(args_info.step_arg);
193    }
194  
195 <  rdf->process();
195 >  analyser->process();
196  
197 <  delete rdf;    
197 >  delete analyser;    
198    delete info;
199  
200    return 0;  

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