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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 2204 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 2539 by tim, Mon Jan 9 22:14:32 2006 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 + #include "applications/staticProps/RhoZ.hpp"
62  
63   using namespace oopse;
64  
# Line 85 | Line 90 | int main(int argc, char* argv[]){
90      char*  sele1Env= getenv("OOPSE_SELE1");
91      if (sele1Env) {
92        sele1 = sele1Env;
93 <    }else {
93 >    }else if (!args_info.scd_given) {
94        sprintf( painCave.errMsg,
95                 "neither --sele1 option nor $OOPSE_SELE1 is set");
96        painCave.severity = OOPSE_ERROR;
# Line 100 | Line 105 | int main(int argc, char* argv[]){
105      char* sele2Env = getenv("OOPSE_SELE2");
106      if (sele2Env) {
107        sele2 = sele2Env;            
108 <    } else {
108 >    } else if (args_info.density_given) {
109 >      sele2 = "select all";
110 >    } else if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given)  {
111        sprintf( painCave.errMsg,
112                 "neither --sele2 option nor $OOPSE_SELE2 is set");
113        painCave.severity = OOPSE_ERROR;
# Line 109 | Line 116 | int main(int argc, char* argv[]){
116      }
117    }
118  
119 +  bool batchMode;
120 +  if (args_info.scd_given){
121 +    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
122 +        batchMode = false;
123 +    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
124 +        if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
125 +            sprintf( painCave.errMsg,
126 +                     "below conditions are not satisfied:\n"
127 +                     "0 <= begin && 0<= end && begin <= end-2\n");
128 +            painCave.severity = OOPSE_ERROR;
129 +            painCave.isFatal = 1;
130 +            simError();                    
131 +        }
132 +        batchMode = true;        
133 +    } else{
134 +        sprintf( painCave.errMsg,
135 +                 "either --sele1, --sele2, --sele3 are specified,"
136 +                 " or --molname, --begin, --end are specified\n");
137 +        painCave.severity = OOPSE_ERROR;
138 +        painCave.isFatal = 1;
139 +        simError();        
140 +    
141 +    }
142 +  }
143 +
144    //parse md file and set up the system
145    SimCreator creator;
146    SimInfo* info = creator.createSim(mdFileName);
# Line 121 | Line 153 | int main(int argc, char* argv[]){
153      maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
154    }    
155  
156 <  RadialDistrFunc* rdf;
156 >  StaticAnalyser* analyser;
157    if (args_info.gofr_given){
158 <    rdf= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
158 >    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
159    } else if (args_info.r_theta_given) {
160 <    rdf  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
160 >    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
161    } else if (args_info.r_omega_given) {
162 <    rdf  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
162 >    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
163    } else if (args_info.theta_omega_given) {
164 <    rdf  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
164 >    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
165    } else if (args_info.gxyz_given) {
166      if (args_info.refsele_given) {
167 <      rdf= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
167 >      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
168      } else {
169        sprintf( painCave.errMsg,
170                 "--refsele must set when --gxyz is used");
# Line 140 | Line 172 | int main(int argc, char* argv[]){
172        painCave.isFatal = 1;
173        simError();  
174      }
175 +  } else if (args_info.p2_given) {
176 +      analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
177 +  } else if (args_info.scd_given) {
178 +      if (batchMode) {
179 +          analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
180 +            args_info.begin_arg, args_info.end_arg);
181 +      } else{
182 +          std::string sele3 = args_info.sele3_arg;
183 +          analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
184 +      }
185 +  }else if (args_info.density_given) {
186 +      analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);  
187 +  } else if (args_info.slab_density_given) {
188 +      Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
189 +      analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nrbins_arg);
190    }
191      
192    if (args_info.output_given) {
193 <    rdf->setOutputName(args_info.output_arg);
193 >    analyser->setOutputName(args_info.output_arg);
194    }
195    if (args_info.step_given) {
196 <    rdf->setStep(args_info.step_arg);
196 >    analyser->setStep(args_info.step_arg);
197    }
198  
199 <  rdf->process();
199 >  analyser->process();
200  
201 <  delete rdf;    
201 >  delete analyser;    
202    delete info;
203  
204    return 0;  

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