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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 2031 by jmichalk, Fri Oct 31 18:40:40 2014 UTC vs.
Revision 2071 by gezelter, Sat Mar 7 21:41:51 2015 UTC

# Line 82 | Line 82
82   #include "applications/staticProps/NitrileFrequencyMap.hpp"
83   #include "applications/staticProps/MultipoleSum.hpp"
84   #include "applications/staticProps/SurfaceDiffusion.hpp"
85 + #include "applications/staticProps/HBondGeometric.hpp"
86  
87   using namespace OpenMD;
88  
# Line 136 | Line 137 | int main(int argc, char* argv[]){
137  
138    if (args_info.sele3_given) sele3 = args_info.sele3_arg;
139  
140 <  bool batchMode;
140 >  bool batchMode(false);
141    if (args_info.scd_given){
142      if (args_info.sele1_given &&
143          args_info.sele2_given && args_info.sele3_given) {
# Line 168 | Line 169 | int main(int argc, char* argv[]){
169    SimInfo* info = creator.createSim(dumpFileName);
170  
171    RealType maxLen;
172 <  RealType zmaxLen;
172 >  RealType zmaxLen(0.0);
173    if (args_info.length_given) {
174      maxLen = args_info.length_arg;
175      if (args_info.zlength_given){
# Line 433 | Line 434 | int main(int argc, char* argv[]){
434      analyser = new NanoLength(info, dumpFileName, sele1);
435    } else if (args_info.angle_r_given) {
436      analyser = new AngleR(info, dumpFileName, sele1, maxLen,args_info.nbins_arg);
437 +  } else if (args_info.hbond_given){
438 +    if (args_info.rcut_given) {
439 +      if (args_info.thetacut_given) {
440 +        
441 +        analyser = new HBondGeometric(info, dumpFileName, sele1, sele2,
442 +                                      args_info.rcut_arg,
443 +                                      args_info.thetacut_arg,
444 +                                      args_info.nbins_arg);
445 +      } else {
446 +        sprintf( painCave.errMsg,
447 +                 "A cutoff angle (thetacut) must be specified when calculating Hydrogen Bonding Statistics");
448 +        painCave.severity = OPENMD_ERROR;
449 +        painCave.isFatal = 1;
450 +        simError();
451 +      }
452 +    } else {
453 +      sprintf( painCave.errMsg,
454 +               "A cutoff radius (rcut) must be specified when calculating Hydrogen Bonding Statistics");
455 +      painCave.severity = OPENMD_ERROR;
456 +      painCave.isFatal = 1;
457 +      simError();
458 +    }    
459    }
460    
461    if (args_info.output_given) {

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