[ViewVC] Diff of: OpenMD/trunk/src/applications/staticProps/StaticProps.cpp

Comparing trunk/src/applications/staticProps/StaticProps.cpp (file contents):
Revision 2048 by jmichalk, Fri Oct 31 18:40:40 2014 UTC vs.
Revision 2049 by gezelter, Tue Jan 6 21:44:10 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 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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