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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 1091 by chuckv, Fri Nov 10 18:45:29 2006 UTC vs.
Revision 1213 by xsun, Wed Jan 23 21:21:50 2008 UTC

# Line 52 | Line 52
52   #include "applications/staticProps/StaticPropsCmd.h"
53   #include "applications/staticProps/StaticAnalyser.hpp"
54   #include "applications/staticProps/GofR.hpp"
55 + #include "applications/staticProps/GofZ.hpp"
56   #include "applications/staticProps/GofRAngle.hpp"
57   #include "applications/staticProps/GofAngle2.hpp"
58   #include "applications/staticProps/GofXyz.hpp"
59   #include "applications/staticProps/P2OrderParameter.hpp"
60   #include "applications/staticProps/BondOrderParameter.hpp"
61 + #include "applications/staticProps/BOPofR.hpp"
62   #include "applications/staticProps/RippleOP.hpp"
63   #include "applications/staticProps/SCDOrderParameter.hpp"
64   #include "applications/staticProps/DensityPlot.hpp"
65   #include "applications/staticProps/RhoZ.hpp"
66 + #include "applications/staticProps/BondAngleDistribution.hpp"
67 + #include "applications/staticProps/NanoVolume.hpp"
68   #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
69   #include "applications/staticProps/Hxy.hpp"
70   #endif
# Line 179 | Line 183 | int main(int argc, char* argv[]){
183    if (args_info.gofr_given){
184      analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen,
185                         args_info.nbins_arg);        
186 +  } else if (args_info.gofz_given) {
187 +    analyser= new GofZ(info, dumpFileName, sele1, sele2, maxLen,
188 +                       args_info.nbins_arg);        
189    } else if (args_info.r_theta_given) {
190      analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen,
191                                args_info.nbins_arg, args_info.nanglebins_arg);
# Line 215 | Line 222 | int main(int argc, char* argv[]){
222        painCave.isFatal = 1;
223        simError();
224      }
225 +  } else if (args_info.bor_given){
226 +    if (args_info.rcut_given) {
227 +      analyser = new BOPofR(info, dumpFileName, sele1, args_info.rcut_arg,
228 +                            args_info.nbins_arg, maxLen);
229 +    } else {
230 +      sprintf( painCave.errMsg,
231 +               "A cutoff radius (rcut) must be specified when calculating Bond Order Parameters");
232 +      painCave.severity = OOPSE_ERROR;
233 +      painCave.isFatal = 1;
234 +      simError();
235 +    }
236 +  } else if (args_info.bad_given){
237 +    if (args_info.rcut_given) {
238 +      analyser = new BondAngleDistribution(info, dumpFileName, sele1, args_info.rcut_arg,
239 +                            args_info.nbins_arg);
240 +    } else {
241 +      sprintf( painCave.errMsg,
242 +               "A cutoff radius (rcut) must be specified when calculating Bond Angle Distributions");
243 +      painCave.severity = OOPSE_ERROR;
244 +      painCave.isFatal = 1;
245 +      simError();
246 +    }
247    } else if (args_info.scd_given) {
248      if (batchMode) {
249        analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
# Line 244 | Line 273 | int main(int argc, char* argv[]){
273        painCave.isFatal = 1;
274        simError();
275      }
276 +        }else if (args_info.hullvol_given) {
277 +    analyser = new NanoVolume(info, dumpFileName, sele1);
278    }
279    
280    if (args_info.output_given) {

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