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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 957 by gezelter, Tue May 16 20:38:23 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 + #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
63 + #include "applications/staticProps/Hxy.hpp"
64 + #endif
65  
66   using namespace oopse;
67  
# Line 85 | Line 93 | int main(int argc, char* argv[]){
93      char*  sele1Env= getenv("OOPSE_SELE1");
94      if (sele1Env) {
95        sele1 = sele1Env;
96 <    }else {
96 >    }else if (!args_info.scd_given) {
97        sprintf( painCave.errMsg,
98                 "neither --sele1 option nor $OOPSE_SELE1 is set");
99        painCave.severity = OOPSE_ERROR;
# Line 100 | Line 108 | int main(int argc, char* argv[]){
108      char* sele2Env = getenv("OOPSE_SELE2");
109      if (sele2Env) {
110        sele2 = sele2Env;            
111 <    } else {
111 >    } else if (args_info.density_given) {
112 >      sele2 = "select all";
113 >    } else if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given)  {
114        sprintf( painCave.errMsg,
115                 "neither --sele2 option nor $OOPSE_SELE2 is set");
116        painCave.severity = OOPSE_ERROR;
# Line 109 | Line 119 | int main(int argc, char* argv[]){
119      }
120    }
121  
122 +  bool batchMode;
123 +  if (args_info.scd_given){
124 +    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
125 +        batchMode = false;
126 +    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
127 +        if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
128 +            sprintf( painCave.errMsg,
129 +                     "below conditions are not satisfied:\n"
130 +                     "0 <= begin && 0<= end && begin <= end-2\n");
131 +            painCave.severity = OOPSE_ERROR;
132 +            painCave.isFatal = 1;
133 +            simError();                    
134 +        }
135 +        batchMode = true;        
136 +    } else{
137 +        sprintf( painCave.errMsg,
138 +                 "either --sele1, --sele2, --sele3 are specified,"
139 +                 " or --molname, --begin, --end are specified\n");
140 +        painCave.severity = OOPSE_ERROR;
141 +        painCave.isFatal = 1;
142 +        simError();        
143 +    
144 +    }
145 +  }
146 +
147    //parse md file and set up the system
148    SimCreator creator;
149    SimInfo* info = creator.createSim(mdFileName);
# Line 121 | Line 156 | int main(int argc, char* argv[]){
156      maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
157    }    
158  
159 <  RadialDistrFunc* rdf;
159 >  StaticAnalyser* analyser;
160    if (args_info.gofr_given){
161 <    rdf= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
161 >    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
162    } else if (args_info.r_theta_given) {
163 <    rdf  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
163 >    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
164    } else if (args_info.r_omega_given) {
165 <    rdf  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
165 >    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
166    } else if (args_info.theta_omega_given) {
167 <    rdf  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
167 >    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
168    } else if (args_info.gxyz_given) {
169      if (args_info.refsele_given) {
170 <      rdf= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
170 >      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
171      } else {
172        sprintf( painCave.errMsg,
173                 "--refsele must set when --gxyz is used");
# Line 140 | Line 175 | int main(int argc, char* argv[]){
175        painCave.isFatal = 1;
176        simError();  
177      }
178 +  } else if (args_info.p2_given) {
179 +      analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
180 +  } else if (args_info.scd_given) {
181 +      if (batchMode) {
182 +          analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
183 +            args_info.begin_arg, args_info.end_arg);
184 +      } else{
185 +          std::string sele3 = args_info.sele3_arg;
186 +          analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
187 +      }
188 +  }else if (args_info.density_given) {
189 +      analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);  
190 +  } else if (args_info.slab_density_given) {
191 +      Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
192 +      analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nrbins_arg);
193 + #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
194 +  }else if (args_info.hxy_given) {
195 +    analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, args_info.nbins_y_arg, args_info.nrbins_arg);
196 + #endif
197    }
198      
199    if (args_info.output_given) {
200 <    rdf->setOutputName(args_info.output_arg);
200 >    analyser->setOutputName(args_info.output_arg);
201    }
202    if (args_info.step_given) {
203 <    rdf->setStep(args_info.step_arg);
203 >    analyser->setStep(args_info.step_arg);
204    }
205  
206 <  rdf->process();
206 >  analyser->process();
207  
208 <  delete rdf;    
208 >  delete analyser;    
209    delete info;
210  
211    return 0;  

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