[ViewVC] Diff of: OpenMD/branches/development/src/primitives/StuntDouble.hpp

Comparing:
trunk/src/primitives/StuntDouble.hpp (file contents), Revision 1245 by chuckv, Tue May 27 16:39:06 2008 UTC vs.
branches/development/src/primitives/StuntDouble.hpp (file contents), Revision 1710 by gezelter, Fri May 18 21:44:02 2012 UTC

+ * redistribute this software in source and binary code form, provided
+ * that the following conditions are met:
-<
+ * 1. Acknowledgement of the program authors must be made in any
-<
+ *    publication of scientific results based in part on use of the
-<
+ *    program.  An acceptable form of acknowledgement is citation of
-<
+ *    the article in which the program was described (Matthew
-<
+ *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
-<
+ *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
-<
+ *    Parallel Simulation Engine for Molecular Dynamics,"
-<
+ *    J. Comput. Chem. 26, pp. 252-271 (2005))
-<
+ *
-<
+ * 2. Redistributions of source code must retain the above copyright
->
+ * 1. Redistributions of source code must retain the above copyright
+ *    notice, this list of conditions and the following disclaimer.
-<
+ * 3. Redistributions in binary form must reproduce the above copyright
->
+ * 2. Redistributions in binary form must reproduce the above copyright
+ *    notice, this list of conditions and the following disclaimer in the
+ *    documentation and/or other materials provided with the
+ *    distribution.
+ * arising out of the use of or inability to use software, even if the
+ * University of Notre Dame has been advised of the possibility of
+ * such damages.
-+
+ *
-+
+ * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
-+
+ * research, please cite the appropriate papers when you publish your
-+
+ * work.  Good starting points are:
-+
+ *
-+
+ * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
-+
+ * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
-+
+ * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
-+
+ * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
-+
+ * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
+ */
+/**
+#include "utils/PropertyMap.hpp"
+#include "brains/Snapshot.hpp"
+#include "brains/SnapshotManager.hpp"
-<
+namespace oopse{
->
+namespace OpenMD{
+     */
+    void addTrq(const Vector3d& trq, int snapshotNo) {
+      ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).torque[localIndex_] += trq;
-+
+    }
-+
-+
-+
-+
+    /**
-+
+     * Returns the previous particlePot of this stuntDouble
-+
+     * @return the particlePot of this stuntDouble
-+
+     */
-+
+    RealType getPrevParticlePot() {
-+
+      return ((snapshotMan_->getPrevSnapshot())->*storage_).particlePot[localIndex_];
-+
+    }
-+
-+
+    /**
-+
+     * Returns the current particlePot of this stuntDouble
-+
+     * @return the particlePot of this stuntDouble
-+
+     */
-+
+    RealType getParticlePot() {
-+
+      return ((snapshotMan_->getCurrentSnapshot())->*storage_).particlePot[localIndex_];
-+
+    }
-+
-+
+    /**
-+
+     * Returns the particlePot of this stuntDouble in specified snapshot
-+
+     *
-+
+     * @return the particlePot of this stuntDouble
-+
+     * @param snapshotNo
-+
+     */
-+
+    RealType getParticlePot(int snapshotNo) {
-+
+      return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).particlePot[localIndex_];
-+
+    }
-+
-+
+    /**
-+
+     * Sets  the previous particlePot of this stuntDouble
-+
+     *
-+
+     * @param particlePot  new particlePot
-+
+     * @see #getParticlePot
-+
+     */
-+
+    void setPrevParticlePot(const RealType& particlePot) {
-+
+      ((snapshotMan_->getPrevSnapshot())->*storage_).particlePot[localIndex_] = particlePot;
-+
+    }
-+
-+
+    /**
-+
+     * Sets  the current particlePot of this stuntDouble
-+
+     * @param particlePot  new particlePot
-+
+     */
-+
+    void setParticlePot(const RealType& particlePot) {
-+
+      ((snapshotMan_->getCurrentSnapshot())->*storage_).particlePot[localIndex_] = particlePot;
-+
+    }
-+
-+
+    /**
-+
+     * Sets  the particlePot of this stuntDouble in specified snapshot
-+
+     *
-+
+     * @param particlePot particlePot to be set
-+
+     * @param snapshotNo
-+
+     * @see #getParticlePot
-+
+     */
-+
+    void setParticlePot(const RealType& particlePot, int snapshotNo) {
-+
+      ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).particlePot[localIndex_] = particlePot;
-+
+    }
-+
-+
+    /**
-+
+     * Adds particlePot into the previous particlePot of this stuntDouble
-+
+     *
-+
+     * @param particlePot  new particlePot
-+
+     * @see #getParticlePot
-+
+     */
-+
+    void addPrevParticlePot(const RealType& particlePot) {
-+
+      ((snapshotMan_->getPrevSnapshot())->*storage_).particlePot[localIndex_] += particlePot;
-+
+    }
-+
-+
+    /**
-+
+     * Adds particlePot into the current particlePot of this stuntDouble
-+
+     * @param particlePot  new particlePot
-+
+     */
-+
+    void addParticlePot(const RealType& particlePot) {
-+
+      ((snapshotMan_->getCurrentSnapshot())->*storage_).particlePot[localIndex_] += particlePot;
-+
+    }
-+
-+
+    /**
-+
+     * Adds particlePot into the particlePot of this stuntDouble in specified snapshot
-+
+     *
-+
+     * @param particlePot particlePot to be add
-+
+     * @param snapshotNo
-+
+     * @see #getParticlePot
-+
+     */
-+
+    void addParticlePot(const RealType& particlePot, int snapshotNo) {
-+
+      ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).particlePot[localIndex_] += particlePot;
+     */
+    void addZangle(RealType angle, int snapshotNo) {
+      ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).zAngle[localIndex_] += angle;
-+
+    }
-+
-+
-+
+    /**
-+
+     * Returns the previous fluctuating charge of this stuntDouble
-+
+     * @return the fluctuating charge of this stuntDouble
-+
+     */
-+
+    RealType getPrevFlucQPos() {
-+
+      return ((snapshotMan_->getPrevSnapshot())->*storage_).flucQPos[localIndex_];
-+
+    }
-+
-+
+    /**
-+
+     * Returns the current fluctuating charge of this stuntDouble
-+
+     * @return the fluctuating charge of this stuntDouble
-+
+     */
-+
+    RealType getFlucQPos() {
-+
+      return ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQPos[localIndex_];
-+
+    }
-+
-+
+    /**
-+
+     * Returns the fluctuating charge of this stuntDouble in specified snapshot
-+
+     * @return the fluctuating charge of this stuntDouble
-+
+     * @param snapshotNo
-+
+     */
-+
+    RealType getFlucQPos(int snapshotNo) {
-+
+      return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQPos[localIndex_];
-+
+    }
-+
-+
+    /**
-+
+     * Sets  the previous fluctuating charge of this stuntDouble
-+
+     * @param charge  new fluctuating charge
-+
+     * @see #getflucQPos
-+
+     */
-+
+    void setPrevFlucQPos(RealType charge) {
-+
+      ((snapshotMan_->getPrevSnapshot())->*storage_).flucQPos[localIndex_] = charge;
-+
+    }
-+
-+
+    /**
-+
+     * Sets  the current fluctuating charge of this stuntDouble
-+
+     * @param charge  new fluctuating charge
-+
+     */
-+
+    void setFlucQPos(RealType charge) {
-+
+      ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQPos[localIndex_] = charge;
-+
+    }
-+
-+
+    /**
-+
+     * Sets  the fluctuating charge of this stuntDouble in specified snapshot
-+
+     * @param charge fluctuating charge to be set
-+
+     * @param snapshotNo
-+
+     * @see #getflucQPos
-+
+     */
-+
+    void setFlucQPos(RealType charge, int snapshotNo) {
-+
+      ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQPos[localIndex_] = charge;
-+
+    }
-+
-+
+    /**
-+
+     * Adds fluctuating charge into the previous fluctuating charge of this stuntDouble
-+
+     * @param charge  new fluctuating charge
-+
+     * @see #getflucQPos
-+
+     */
-+
+    void addPrevFlucQPos(RealType charge) {
-+
+      ((snapshotMan_->getPrevSnapshot())->*storage_).flucQPos[localIndex_] += charge;
-+
+    }
-+
-+
+    /**
-+
+     * Adds fluctuating charge into the current fluctuating charge of this stuntDouble
-+
+     * @param charge  new fluctuating charge
-+
+     */
-+
+    void addFlucQPos(RealType charge) {
-+
+      ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQPos[localIndex_] += charge;
-+
+    }
-+
-+
+    /**
-+
+     * Adds fluctuating charge into the fluctuating charge of this stuntDouble in specified snapshot
-+
+     * @param value fluctuating charge to be add
-+
+     * @param snapshotNo
-+
+     * @see #getflucQPos
-+
+     */
-+
+    void addflucQPos(RealType charge, int snapshotNo) {
-+
+      ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQPos[localIndex_] += charge;
-+
+    }
-+
-+
-+
+    /**
-+
+     * Returns the previous charge velocity of this stuntDouble
-+
+     * @return the charge velocity of this stuntDouble
-+
+     */
-+
+    RealType getPrevFlucQVel() {
-+
+      return ((snapshotMan_->getPrevSnapshot())->*storage_).flucQVel[localIndex_];
-+
+    }
-+
-+
+    /**
-+
+     * Returns the current charge velocity of this stuntDouble
-+
+     * @return the charge velocity of this stuntDouble
-+
+     */
-+
+    RealType getFlucQVel() {
-+
+      return ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQVel[localIndex_];
-+
+    }
-+
-+
+    /**
-+
+     * Returns the charge velocity of this stuntDouble in specified snapshot
-+
+     * @return the charge velocity of this stuntDouble
-+
+     * @param snapshotNo
-+
+     */
-+
+    RealType getFlucQVel(int snapshotNo) {
-+
+      return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQVel[localIndex_];
-+
+    }
-+
-+
+    /**
-+
+     * Sets  the previous charge velocity of this stuntDouble
-+
+     * @param cvel  new charge velocity
-+
+     * @see #getflucQVel
-+
+     */
-+
+    void setPrevFlucQVel(RealType cvel) {
-+
+      ((snapshotMan_->getPrevSnapshot())->*storage_).flucQVel[localIndex_] = cvel;
-+
+    }
-+
-+
+    /**
-+
+     * Sets  the current charge velocity of this stuntDouble
-+
+     * @param cvel  new charge velocity
-+
+     */
-+
+    void setFlucQVel(RealType cvel) {
-+
+      ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQVel[localIndex_] = cvel;
-+
+    }
-+
-+
+    /**
-+
+     * Sets  the charge velocity of this stuntDouble in specified snapshot
-+
+     * @param cvel charge velocity to be set
-+
+     * @param snapshotNo
-+
+     * @see #getflucQVel
-+
+     */
-+
+    void setFlucQVel(RealType cvel, int snapshotNo) {
-+
+      ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQVel[localIndex_] = cvel;
-+
+    }
-+
-+
+    /**
-+
+     * Adds charge velocity into the previous charge velocity of this stuntDouble
-+
+     * @param cvel  new charge velocity
-+
+     * @see #getflucQVel
-+
+     */
-+
+    void addPrevFlucQVel(RealType cvel) {
-+
+      ((snapshotMan_->getPrevSnapshot())->*storage_).flucQVel[localIndex_] += cvel;
-+
+    }
-+
-+
+    /**
-+
+     * Adds charge velocity into the current charge velocity of this stuntDouble
-+
+     * @param cvel  new charge velocity
-+
+     */
-+
+    void addFlucQVel(RealType cvel) {
-+
+      ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQVel[localIndex_] += cvel;
-+
+    }
-+
-+
+    /**
-+
+     * Adds charge velocity into the charge velocity of this stuntDouble in specified snapshot
-+
+     * @param value charge velocity to be add
-+
+     * @param snapshotNo
-+
+     * @see #getflucQVel
-+
+     */
-+
+    void addflucQVel(RealType cvel, int snapshotNo) {
-+
+      ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQVel[localIndex_] += cvel;
-+
-+
+    /**
-+
+     * Returns the previous charge force of this stuntDouble
-+
+     * @return the charge force of this stuntDouble
-+
+     */
-+
+    RealType getPrevFlucQFrc() {
-+
+      return ((snapshotMan_->getPrevSnapshot())->*storage_).flucQFrc[localIndex_];
-+
+    }
-+
-+
+    /**
-+
+     * Returns the current charge force of this stuntDouble
-+
+     * @return the charge force of this stuntDouble
-+
+     */
-+
+    RealType getFlucQFrc() {
-+
+      return ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQFrc[localIndex_];
-+
+    }
-+
-+
+    /**
-+
+     * Returns the charge force of this stuntDouble in specified snapshot
-+
+     * @return the charge force of this stuntDouble
-+
+     * @param snapshotNo
-+
+     */
-+
+    RealType getFlucQFrc(int snapshotNo) {
-+
+      return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQFrc[localIndex_];
-+
+    }
-+
-+
+    /**
-+
+     * Sets  the previous charge force of this stuntDouble
-+
+     * @param cfrc  new charge force
-+
+     * @see #getflucQFrc
-+
+     */
-+
+    void setPrevFlucQFrc(RealType cfrc) {
-+
+      ((snapshotMan_->getPrevSnapshot())->*storage_).flucQFrc[localIndex_] = cfrc;
-+
+    }
-+
-+
+    /**
-+
+     * Sets  the current charge force of this stuntDouble
-+
+     * @param cfrc  new charge force
-+
+     */
-+
+    void setFlucQFrc(RealType cfrc) {
-+
+      ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQFrc[localIndex_] = cfrc;
-+
+    }
-+
-+
+    /**
-+
+     * Sets  the charge force of this stuntDouble in specified snapshot
-+
+     * @param cfrc charge force to be set
-+
+     * @param snapshotNo
-+
+     * @see #getflucQFrc
-+
+     */
-+
+    void setFlucQFrc(RealType cfrc, int snapshotNo) {
-+
+      ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQFrc[localIndex_] = cfrc;
-+
+    }
-+
-+
+    /**
-+
+     * Adds charge force into the previous charge force of this stuntDouble
-+
+     * @param cfrc  new charge force
-+
+     * @see #getflucQFrc
-+
+     */
-+
+    void addPrevFlucQFrc(RealType cfrc) {
-+
+      ((snapshotMan_->getPrevSnapshot())->*storage_).flucQFrc[localIndex_] += cfrc;
-+
+    }
-+
-+
+    /**
-+
+     * Adds charge force into the current charge force of this stuntDouble
-+
+     * @param cfrc  new charge force
-+
+     */
-+
+    void addFlucQFrc(RealType cfrc) {
-+
+      ((snapshotMan_->getCurrentSnapshot())->*storage_).flucQFrc[localIndex_] += cfrc;
-+
+    }
-+
-+
+    /**
-+
+     * Adds charge force into the charge force of this stuntDouble in specified snapshot
-+
+     * @param value charge force to be add
-+
+     * @param snapshotNo
-+
+     * @see #getflucQFrc
-+
+     */
-+
+    void addflucQFrc(RealType cfrc, int snapshotNo) {
-+
+      ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).flucQFrc[localIndex_] += cfrc;
-+
+    }
-+
-+
-+
-+
+    /** Set the force of this stuntDouble to zero */
+    void zeroForcesAndTorques();
+    /**
+    /**
-–
+     * Returns the previous particle potential of this stuntDouble
-–
+     * @return the particle potential of this stuntDouble
-–
+     */
-–
+    RealType getPrevParticlePot() {
-–
+      return ((snapshotMan_->getPrevSnapshot())->*storage_).particlePot[localIndex_];
-–
+    }
-–
-–
+    /**
-–
+     * Returns the current particle potential of this stuntDouble
-–
+     * @return the particle potential of this stuntDouble
-–
+     */
-–
+    RealType getParticlePot() {
-–
+      return ((snapshotMan_->getCurrentSnapshot())->*storage_).particlePot[localIndex_];
-–
+    }
-–
-–
+    /**
-–
+     * Returns the particle potential of this stuntDouble in specified snapshot
-–
+     * @return the particle potential of this stuntDouble
-–
+     * @param snapshotNo
-–
+     */
-–
+    RealType getParticlePot(int snapshotNo) {
-–
+      return ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).particlePot[localIndex_];
-–
+    }
-–
-–
+    /**
-–
+     * Sets  the previous particle potential of this stuntDouble
-–
+     * @param po tnew particle potential
-–
+     * @see #getParticlePot
-–
+     */
-–
+    void setPrevParticlePot(RealType pot) {
-–
+      ((snapshotMan_->getPrevSnapshot())->*storage_).particlePot[localIndex_] = pot;
-–
+    }
-–
-–
+    /**
-–
+     * Sets  the current velocity of this stuntDouble
-–
+     * @param vel  new velocity
-–
+     */
-–
+    void setParticlePot(RealType pot) {
-–
+      ((snapshotMan_->getCurrentSnapshot())->*storage_).particlePot[localIndex_] = pot;
-–
+    }
-–
-–
+    /**
-–
+     * Sets  the particle potential of this stuntDouble in specified snapshot
-–
+     * @param pot potential to be set
-–
+     * @param snapshotNo
-–
+     * @see #getVel
-–
+     */
-–
+    void setParticlePot(RealType pot, int snapshotNo) {
-–
+      ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).particlePot[localIndex_] = pot;
-–
+    }
-–
-–
+    /**
+     * <p>
-<
+     * The purpose of the Visitor Pattern is to encapsulate an operation that you want to perform on
-<
+     * the elements of a data structure. In this way, you can change the operation being performed
-<
+     * on a structure without the need of changing the classes of the elements that you are operating
-<
+     * on. Using a Visitor pattern allows you to decouple the classes for the data structure and the
-<
+     * algorithms used upon them
->
+     * The purpose of the Visitor Pattern is to encapsulate an
->
+     * operation that you want to perform on the elements of a data
->
+     * structure. In this way, you can change the operation being
->
+     * performed on a structure without the need of changing the
->
+     * classes of the elements that you are operating on. Using a
->
+     * Visitor pattern allows you to decouple the classes for the data
->
+     * structure and the algorithms used upon them
+     * </p>
+     * @param v visitor
+     */
+    PropertyMap properties_;
+  };
-<
+}//end namespace oopse
->
+}//end namespace OpenMD
+#endif //PRIMITIVES_STUNTDOUBLE_HPP

Comparing:
trunk/src/primitives/StuntDouble.hpp (property svn:keywords), Revision 1245 by chuckv, Tue May 27 16:39:06 2008 UTC vs.
branches/development/src/primitives/StuntDouble.hpp (property svn:keywords), Revision 1710 by gezelter, Fri May 18 21:44:02 2012 UTC

#	Line 0 \| Line 1
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+Removed lines
-+
+Added lines
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+Changed lines
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Comparing: trunk/src/primitives/StuntDouble.hpp (file contents), Revision 1245 by chuckv, Tue May 27 16:39:06 2008 UTC vs. branches/development/src/primitives/StuntDouble.hpp (file contents), Revision 1710 by gezelter, Fri May 18 21:44:02 2012 UTC

Comparing: trunk/src/primitives/StuntDouble.hpp (property svn:keywords), Revision 1245 by chuckv, Tue May 27 16:39:06 2008 UTC vs. branches/development/src/primitives/StuntDouble.hpp (property svn:keywords), Revision 1710 by gezelter, Fri May 18 21:44:02 2012 UTC

Diff Legend

Comparing:
trunk/src/primitives/StuntDouble.hpp (file contents), Revision 1245 by chuckv, Tue May 27 16:39:06 2008 UTC vs.
branches/development/src/primitives/StuntDouble.hpp (file contents), Revision 1710 by gezelter, Fri May 18 21:44:02 2012 UTC

Comparing:
trunk/src/primitives/StuntDouble.hpp (property svn:keywords), Revision 1245 by chuckv, Tue May 27 16:39:06 2008 UTC vs.
branches/development/src/primitives/StuntDouble.hpp (property svn:keywords), Revision 1710 by gezelter, Fri May 18 21:44:02 2012 UTC