| 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 |
|
|
| 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) { |
