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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 2751 by xsun, Fri May 12 21:34:43 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 + #include "applications/staticProps/Hxy.hpp"
63  
64   using namespace oopse;
65  
# Line 85 | Line 91 | int main(int argc, char* argv[]){
91      char*  sele1Env= getenv("OOPSE_SELE1");
92      if (sele1Env) {
93        sele1 = sele1Env;
94 <    }else {
94 >    }else if (!args_info.scd_given) {
95        sprintf( painCave.errMsg,
96                 "neither --sele1 option nor $OOPSE_SELE1 is set");
97        painCave.severity = OOPSE_ERROR;
# Line 100 | Line 106 | int main(int argc, char* argv[]){
106      char* sele2Env = getenv("OOPSE_SELE2");
107      if (sele2Env) {
108        sele2 = sele2Env;            
109 <    } else {
109 >    } else if (args_info.density_given) {
110 >      sele2 = "select all";
111 >    } else if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given)  {
112        sprintf( painCave.errMsg,
113                 "neither --sele2 option nor $OOPSE_SELE2 is set");
114        painCave.severity = OOPSE_ERROR;
# Line 109 | Line 117 | int main(int argc, char* argv[]){
117      }
118    }
119  
120 +  bool batchMode;
121 +  if (args_info.scd_given){
122 +    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
123 +        batchMode = false;
124 +    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
125 +        if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
126 +            sprintf( painCave.errMsg,
127 +                     "below conditions are not satisfied:\n"
128 +                     "0 <= begin && 0<= end && begin <= end-2\n");
129 +            painCave.severity = OOPSE_ERROR;
130 +            painCave.isFatal = 1;
131 +            simError();                    
132 +        }
133 +        batchMode = true;        
134 +    } else{
135 +        sprintf( painCave.errMsg,
136 +                 "either --sele1, --sele2, --sele3 are specified,"
137 +                 " or --molname, --begin, --end are specified\n");
138 +        painCave.severity = OOPSE_ERROR;
139 +        painCave.isFatal = 1;
140 +        simError();        
141 +    
142 +    }
143 +  }
144 +
145    //parse md file and set up the system
146    SimCreator creator;
147    SimInfo* info = creator.createSim(mdFileName);
# Line 121 | Line 154 | int main(int argc, char* argv[]){
154      maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
155    }    
156  
157 <  RadialDistrFunc* rdf;
157 >  StaticAnalyser* analyser;
158    if (args_info.gofr_given){
159 <    rdf= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
159 >    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
160    } else if (args_info.r_theta_given) {
161 <    rdf  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
161 >    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
162    } else if (args_info.r_omega_given) {
163 <    rdf  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
163 >    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
164    } else if (args_info.theta_omega_given) {
165 <    rdf  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
165 >    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
166    } else if (args_info.gxyz_given) {
167      if (args_info.refsele_given) {
168 <      rdf= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
168 >      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
169      } else {
170        sprintf( painCave.errMsg,
171                 "--refsele must set when --gxyz is used");
# Line 140 | Line 173 | int main(int argc, char* argv[]){
173        painCave.isFatal = 1;
174        simError();  
175      }
176 +  } else if (args_info.p2_given) {
177 +      analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
178 +  } else if (args_info.scd_given) {
179 +      if (batchMode) {
180 +          analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
181 +            args_info.begin_arg, args_info.end_arg);
182 +      } else{
183 +          std::string sele3 = args_info.sele3_arg;
184 +          analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
185 +      }
186 +  }else if (args_info.density_given) {
187 +      analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);  
188 +  } else if (args_info.slab_density_given) {
189 +      Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
190 +      analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nrbins_arg);
191 +  }else if (args_info.hxy_given) {
192 +      analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, args_info.nbins_y_arg, args_info.nrbins_arg);
193    }
194      
195    if (args_info.output_given) {
196 <    rdf->setOutputName(args_info.output_arg);
196 >    analyser->setOutputName(args_info.output_arg);
197    }
198    if (args_info.step_given) {
199 <    rdf->setStep(args_info.step_arg);
199 >    analyser->setStep(args_info.step_arg);
200    }
201  
202 <  rdf->process();
202 >  analyser->process();
203  
204 <  delete rdf;    
204 >  delete analyser;    
205    delete info;
206  
207    return 0;  

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