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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 1180 by chuckv, Mon Sep 17 20:05:51 2007 UTC

# Line 57 | Line 57
57   #include "applications/staticProps/GofXyz.hpp"
58   #include "applications/staticProps/P2OrderParameter.hpp"
59   #include "applications/staticProps/BondOrderParameter.hpp"
60 + #include "applications/staticProps/BOPofR.hpp"
61   #include "applications/staticProps/RippleOP.hpp"
62   #include "applications/staticProps/SCDOrderParameter.hpp"
63   #include "applications/staticProps/DensityPlot.hpp"
64   #include "applications/staticProps/RhoZ.hpp"
65 + #include "applications/staticProps/BondAngleDistribution.hpp"
66 + #include "applications/staticProps/NanoVolume.hpp"
67   #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
68   #include "applications/staticProps/Hxy.hpp"
69   #endif
# Line 215 | Line 218 | int main(int argc, char* argv[]){
218        painCave.isFatal = 1;
219        simError();
220      }
221 +  } else if (args_info.bor_given){
222 +    if (args_info.rcut_given) {
223 +      analyser = new BOPofR(info, dumpFileName, sele1, args_info.rcut_arg,
224 +                            args_info.nbins_arg, maxLen);
225 +    } else {
226 +      sprintf( painCave.errMsg,
227 +               "A cutoff radius (rcut) must be specified when calculating Bond Order Parameters");
228 +      painCave.severity = OOPSE_ERROR;
229 +      painCave.isFatal = 1;
230 +      simError();
231 +    }
232 +  } else if (args_info.bad_given){
233 +    if (args_info.rcut_given) {
234 +      analyser = new BondAngleDistribution(info, dumpFileName, sele1, args_info.rcut_arg,
235 +                            args_info.nbins_arg);
236 +    } else {
237 +      sprintf( painCave.errMsg,
238 +               "A cutoff radius (rcut) must be specified when calculating Bond Angle Distributions");
239 +      painCave.severity = OOPSE_ERROR;
240 +      painCave.isFatal = 1;
241 +      simError();
242 +    }
243    } else if (args_info.scd_given) {
244      if (batchMode) {
245        analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
# Line 244 | Line 269 | int main(int argc, char* argv[]){
269        painCave.isFatal = 1;
270        simError();
271      }
272 +        }else if (args_info.hullvol_given) {
273 +    analyser = new NanoVolume(info, dumpFileName, sele1);
274    }
275    
276    if (args_info.output_given) {

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