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root/OpenMD/branches/development/src/nonbonded/NonBondedInteraction.hpp
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Comparing branches/development/src/nonbonded/NonBondedInteraction.hpp (file contents):
Revision 1503 by gezelter, Sat Oct 2 19:53:32 2010 UTC vs.
Revision 1504 by gezelter, Sat Oct 2 20:41:53 2010 UTC

# Line 119 | Line 119 | namespace OpenMD {
119      RealType pot;             /**< total potential */
120      RealType vpair;           /**< pair potential */
121      Vector3d f1;              /**< force correction */
122 <    Mat3x3d* eFrame1;         /**< pointer to electrostatic frame for first atom */
123 <    Mat3x3d* eFrame2;         /**< pointer to electrostatic frame for second atom*/
124 <    Vector3d* t1;             /**< pointer to torque on first atom */
125 <    Vector3d* t2;             /**< pointer to torque on second atom */
122 >    Mat3x3d eFrame1;         /**< pointer to electrostatic frame for first atom */
123 >    Mat3x3d eFrame2;         /**< pointer to electrostatic frame for second atom*/
124 >    Vector3d t1;             /**< pointer to torque on first atom */
125 >    Vector3d t2;             /**< pointer to torque on second atom */
126    };
127  
128    /**
# Line 134 | Line 134 | namespace OpenMD {
134     */
135    struct SelfCorrectionData {
136      AtomType* atype;        /**< pointer to AtomType of the atom */
137 <    Mat3x3d* eFrame;        /**< pointer to electrostatic frame for first atom */
137 >    Mat3x3d eFrame;        /**< pointer to electrostatic frame for first atom */
138      RealType skippedCharge; /**< charge skipped in normal pairwise interaction loop */
139      RealType pot;           /**< total potential contribution */
140 <    Vector3d* t;            /**< pointer to resultant torque on atom */
140 >    Vector3d t;            /**< pointer to resultant torque on atom */
141    };
142  
143  

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