ViewVC Help

View File | Revision Log | Show Annotations | View Changeset | Root Listing

root/OpenMD/trunk/src/applications/staticProps/RippleOP.cpp

Comparing trunk/src/applications/staticProps/RippleOP.cpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

#	Line 35 | Line 35
35		*
36		* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37		* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	<	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	<	* [4]  Vardeman & Gezelter, in progress (2009).
38	>	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	>	* [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	>	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42
43		#include "applications/staticProps/RippleOP.hpp"
#	Line 44 | Line 45
45		#include "io/DumpReader.hpp"
46		#include "primitives/Molecule.hpp"
47		#include "utils/NumericConstant.hpp"
48	+	#include "types/MultipoleAdapter.hpp"
49		namespace OpenMD {
50
51
#	Line 150 | Line 152 | namespace OpenMD {
152		currentSnapshot_->wrapVector(pos);
153		Vector3d vecHeadUpper;
154		if (pos.z() >= avgZ){
155	<	vecHeadUpper = j1->getElectroFrame().getColumn(2);
155	>	AtomType* atype1 = static_cast<Atom*>(j1)->getAtomType();
156	>	MultipoleAdapter ma1 = MultipoleAdapter(atype1);
157	>	if (ma1.isDipole())
158	>	vecHeadUpper = j1->getDipole();
159	>	else
160	>	vecHeadUpper = j1->getA().transpose()*V3Z;
161		nUpper++;
162		}
163		Vector3d vecHeadLower;
164		if (pos.z() <= avgZ){
165	<	vecHeadLower = j1->getElectroFrame().getColumn(2);
165	>	AtomType* atype1 = static_cast<Atom*>(j1)->getAtomType();
166	>	MultipoleAdapter ma1 = MultipoleAdapter(atype1);
167	>	if (ma1.isDipole())
168	>	vecHeadLower = j1->getDipole();
169	>	else
170	>	vecHeadLower = j1->getA().transpose() * V3Z;
171		nLower++;
172		}
173		orderTensorHeadUpper +=outProduct(vecHeadUpper, vecHeadUpper);

Comparing trunk/src/applications/staticProps/RippleOP.cpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

Diff Legend

–	Removed lines
+	Added lines
<	Changed lines
>	Changed lines