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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 2783 by xsun, Thu Jun 1 18:06:33 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/RippleOP.hpp"
60 + #include "applications/staticProps/SCDOrderParameter.hpp"
61 + #include "applications/staticProps/DensityPlot.hpp"
62 + #include "applications/staticProps/RhoZ.hpp"
63 + #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
64 + #include "applications/staticProps/Hxy.hpp"
65 + #endif
66  
67   using namespace oopse;
68  
# Line 85 | Line 94 | int main(int argc, char* argv[]){
94      char*  sele1Env= getenv("OOPSE_SELE1");
95      if (sele1Env) {
96        sele1 = sele1Env;
97 <    }else {
97 >    }else if (!args_info.scd_given) {
98        sprintf( painCave.errMsg,
99                 "neither --sele1 option nor $OOPSE_SELE1 is set");
100        painCave.severity = OOPSE_ERROR;
# Line 100 | Line 109 | int main(int argc, char* argv[]){
109      char* sele2Env = getenv("OOPSE_SELE2");
110      if (sele2Env) {
111        sele2 = sele2Env;            
112 <    } else {
112 >    } else if (args_info.density_given) {
113 >      sele2 = "select all";
114 >    } else if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given)  {
115        sprintf( painCave.errMsg,
116                 "neither --sele2 option nor $OOPSE_SELE2 is set");
117        painCave.severity = OOPSE_ERROR;
# Line 109 | Line 120 | int main(int argc, char* argv[]){
120      }
121    }
122  
123 +  bool batchMode;
124 +  if (args_info.scd_given){
125 +    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
126 +        batchMode = false;
127 +    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
128 +        if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
129 +            sprintf( painCave.errMsg,
130 +                     "below conditions are not satisfied:\n"
131 +                     "0 <= begin && 0<= end && begin <= end-2\n");
132 +            painCave.severity = OOPSE_ERROR;
133 +            painCave.isFatal = 1;
134 +            simError();                    
135 +        }
136 +        batchMode = true;        
137 +    } else{
138 +        sprintf( painCave.errMsg,
139 +                 "either --sele1, --sele2, --sele3 are specified,"
140 +                 " or --molname, --begin, --end are specified\n");
141 +        painCave.severity = OOPSE_ERROR;
142 +        painCave.isFatal = 1;
143 +        simError();        
144 +    
145 +    }
146 +  }
147 +
148    //parse md file and set up the system
149    SimCreator creator;
150    SimInfo* info = creator.createSim(mdFileName);
151  
152 <  double maxLen;
152 >  RealType maxLen;
153    if (args_info.length_given) {
154      maxLen = args_info.length_arg;
155    } else {
# Line 121 | Line 157 | int main(int argc, char* argv[]){
157      maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
158    }    
159  
160 <  RadialDistrFunc* rdf;
160 >  StaticAnalyser* analyser;
161    if (args_info.gofr_given){
162 <    rdf= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
162 >    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
163    } else if (args_info.r_theta_given) {
164 <    rdf  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
164 >    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
165    } else if (args_info.r_omega_given) {
166 <    rdf  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
166 >    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
167    } else if (args_info.theta_omega_given) {
168 <    rdf  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
168 >    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
169    } else if (args_info.gxyz_given) {
170      if (args_info.refsele_given) {
171 <      rdf= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
171 >      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
172      } else {
173        sprintf( painCave.errMsg,
174                 "--refsele must set when --gxyz is used");
# Line 140 | Line 176 | int main(int argc, char* argv[]){
176        painCave.isFatal = 1;
177        simError();  
178      }
179 +  } else if (args_info.p2_given) {
180 +      analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
181 +  }    else if (args_info.rp2_given){
182 +      analyser = new RippleOP(info, dumpFileName, sele1, sele2);
183 + }else if (args_info.scd_given) {
184 +      if (batchMode) {
185 +          analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
186 +            args_info.begin_arg, args_info.end_arg);
187 +      } else{
188 +          std::string sele3 = args_info.sele3_arg;
189 +          analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
190 +      }
191 +  }else if (args_info.density_given) {
192 +      analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);  
193 +  } else if (args_info.slab_density_given) {
194 +      Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
195 +      analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nrbins_arg);
196 + #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
197 +  }else if (args_info.hxy_given) {
198 +    analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, args_info.nbins_y_arg, args_info.nrbins_arg);
199 + #endif
200    }
201      
202    if (args_info.output_given) {
203 <    rdf->setOutputName(args_info.output_arg);
203 >    analyser->setOutputName(args_info.output_arg);
204    }
205    if (args_info.step_given) {
206 <    rdf->setStep(args_info.step_arg);
206 >    analyser->setStep(args_info.step_arg);
207    }
208  
209 <  rdf->process();
209 >  analyser->process();
210  
211 <  delete rdf;    
211 >  delete analyser;    
212    delete info;
213  
214    return 0;  

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