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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 1026 by gezelter, Wed Aug 30 21:04:04 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 73 | Line 82 | int main(int argc, char* argv[]){
82    //get the dumpfile name and meta-data file name
83    std::string dumpFileName = args_info.input_arg;
84  
76 –  std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
77 –
85      
86    std::string sele1;
87    std::string sele2;
# Line 85 | Line 92 | int main(int argc, char* argv[]){
92      char*  sele1Env= getenv("OOPSE_SELE1");
93      if (sele1Env) {
94        sele1 = sele1Env;
95 <    }else {
95 >    }else if (!args_info.scd_given) {
96        sprintf( painCave.errMsg,
97                 "neither --sele1 option nor $OOPSE_SELE1 is set");
98        painCave.severity = OOPSE_ERROR;
# Line 100 | Line 107 | int main(int argc, char* argv[]){
107      char* sele2Env = getenv("OOPSE_SELE2");
108      if (sele2Env) {
109        sele2 = sele2Env;            
110 <    } else {
110 >    } else if (args_info.density_given) {
111 >      sele2 = "select all";
112 >    } else if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given)  {
113        sprintf( painCave.errMsg,
114                 "neither --sele2 option nor $OOPSE_SELE2 is set");
115        painCave.severity = OOPSE_ERROR;
# Line 109 | Line 118 | int main(int argc, char* argv[]){
118      }
119    }
120  
121 +  bool batchMode;
122 +  if (args_info.scd_given){
123 +    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
124 +        batchMode = false;
125 +    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
126 +        if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
127 +            sprintf( painCave.errMsg,
128 +                     "below conditions are not satisfied:\n"
129 +                     "0 <= begin && 0<= end && begin <= end-2\n");
130 +            painCave.severity = OOPSE_ERROR;
131 +            painCave.isFatal = 1;
132 +            simError();                    
133 +        }
134 +        batchMode = true;        
135 +    } else{
136 +        sprintf( painCave.errMsg,
137 +                 "either --sele1, --sele2, --sele3 are specified,"
138 +                 " or --molname, --begin, --end are specified\n");
139 +        painCave.severity = OOPSE_ERROR;
140 +        painCave.isFatal = 1;
141 +        simError();        
142 +    
143 +    }
144 +  }
145 +
146    //parse md file and set up the system
147    SimCreator creator;
148 <  SimInfo* info = creator.createSim(mdFileName);
148 >  SimInfo* info = creator.createSim(dumpFileName);
149  
150 <  double maxLen;
150 >  RealType maxLen;
151    if (args_info.length_given) {
152      maxLen = args_info.length_arg;
153    } else {
# Line 121 | Line 155 | int main(int argc, char* argv[]){
155      maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
156    }    
157  
158 <  RadialDistrFunc* rdf;
158 >  StaticAnalyser* analyser;
159    if (args_info.gofr_given){
160 <    rdf= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
160 >    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
161    } else if (args_info.r_theta_given) {
162 <    rdf  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
162 >    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
163    } else if (args_info.r_omega_given) {
164 <    rdf  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
164 >    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
165    } else if (args_info.theta_omega_given) {
166 <    rdf  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
166 >    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
167    } else if (args_info.gxyz_given) {
168      if (args_info.refsele_given) {
169 <      rdf= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
169 >      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
170      } else {
171        sprintf( painCave.errMsg,
172                 "--refsele must set when --gxyz is used");
# Line 140 | Line 174 | int main(int argc, char* argv[]){
174        painCave.isFatal = 1;
175        simError();  
176      }
177 +  } else if (args_info.p2_given) {
178 +      analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
179 +  }    else if (args_info.rp2_given){
180 +      analyser = new RippleOP(info, dumpFileName, sele1, sele2);
181 + }else if (args_info.scd_given) {
182 +      if (batchMode) {
183 +          analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
184 +            args_info.begin_arg, args_info.end_arg);
185 +      } else{
186 +          std::string sele3 = args_info.sele3_arg;
187 +          analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
188 +      }
189 +  }else if (args_info.density_given) {
190 +      analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);  
191 +  } else if (args_info.slab_density_given) {
192 +      Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
193 +      analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nrbins_arg);
194 + #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
195 +  }else if (args_info.hxy_given) {
196 +    analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, args_info.nbins_y_arg, args_info.nrbins_arg);
197 + #endif
198    }
199      
200    if (args_info.output_given) {
201 <    rdf->setOutputName(args_info.output_arg);
201 >    analyser->setOutputName(args_info.output_arg);
202    }
203    if (args_info.step_given) {
204 <    rdf->setStep(args_info.step_arg);
204 >    analyser->setStep(args_info.step_arg);
205    }
206  
207 <  rdf->process();
207 >  analyser->process();
208  
209 <  delete rdf;    
209 >  delete analyser;    
210    delete info;
211  
212    return 0;  

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