Commit bc63b4b5 authored by Peter Eastman's avatar Peter Eastman
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Improved Doxygen comments to mention updateParametersInContext().

parent e6220a01
...@@ -51,6 +51,7 @@ namespace OpenMM { ...@@ -51,6 +51,7 @@ namespace OpenMM {
* parameters, and addGlobalParameter() to define global parameters. The values of per-angle parameters are specified as * parameters, and addGlobalParameter() to define global parameters. The values of per-angle parameters are specified as
* part of the system definition, while values of global parameters may be modified during a simulation by calling Context::setParameter(). * part of the system definition, while values of global parameters may be modified during a simulation by calling Context::setParameter().
* Finally, call addAngle() once for each angle. After an angle has been added, you can modify its parameters by calling setAngleParameters(). * Finally, call addAngle() once for each angle. After an angle has been added, you can modify its parameters by calling setAngleParameters().
* This will have no effect on Contexts that already exist unless you call updateParametersInContext().
* *
* As an example, the following code creates a CustomAngleForce that implements a harmonic potential: * As an example, the following code creates a CustomAngleForce that implements a harmonic potential:
* *
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...@@ -51,6 +51,7 @@ namespace OpenMM { ...@@ -51,6 +51,7 @@ namespace OpenMM {
* parameters, and addGlobalParameter() to define global parameters. The values of per-bond parameters are specified as * parameters, and addGlobalParameter() to define global parameters. The values of per-bond parameters are specified as
* part of the system definition, while values of global parameters may be modified during a simulation by calling Context::setParameter(). * part of the system definition, while values of global parameters may be modified during a simulation by calling Context::setParameter().
* Finally, call addBond() once for each bond. After a bond has been added, you can modify its parameters by calling setBondParameters(). * Finally, call addBond() once for each bond. After a bond has been added, you can modify its parameters by calling setBondParameters().
* This will have no effect on Contexts that already exist unless you call updateParametersInContext().
* *
* As an example, the following code creates a CustomBondForce that implements a harmonic potential: * As an example, the following code creates a CustomBondForce that implements a harmonic potential:
* *
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...@@ -69,7 +69,8 @@ namespace OpenMM { ...@@ -69,7 +69,8 @@ namespace OpenMM {
* Context::setParameter(). * Context::setParameter().
* *
* Next, call addBond() to define bonds and specify their parameter values. After a bond has been added, you can * Next, call addBond() to define bonds and specify their parameter values. After a bond has been added, you can
* modify its parameters by calling setBondParameters(). * modify its parameters by calling setBondParameters(). This will have no effect on Contexts that already exist unless
* you call updateParametersInContext().
* *
* As an example, the following code creates a CustomCompoundBondForce that implements a Urey-Bradley potential. This * As an example, the following code creates a CustomCompoundBondForce that implements a Urey-Bradley potential. This
* is an interaction between three particles that depends on the angle formed by p1-p2-p3, and on the distance between * is an interaction between three particles that depends on the angle formed by p1-p2-p3, and on the distance between
......
...@@ -50,7 +50,8 @@ namespace OpenMM { ...@@ -50,7 +50,8 @@ namespace OpenMM {
* parameters, and addGlobalParameter() to define global parameters. The values of per-particle parameters are specified as * parameters, and addGlobalParameter() to define global parameters. The values of per-particle parameters are specified as
* part of the system definition, while values of global parameters may be modified during a simulation by calling Context::setParameter(). * part of the system definition, while values of global parameters may be modified during a simulation by calling Context::setParameter().
* Finally, call addParticle() once for each particle that should be affected by the force. After a particle has been added, * Finally, call addParticle() once for each particle that should be affected by the force. After a particle has been added,
* you can modify its parameters by calling setParticleParameters(). * you can modify its parameters by calling setParticleParameters(). This will have no effect on Contexts that already exist unless
* you call updateParametersInContext().
* *
* As an example, the following code creates a CustomExternalForce that attracts each particle to a target position (x0, y0, z0) * As an example, the following code creates a CustomExternalForce that attracts each particle to a target position (x0, y0, z0)
* via a harmonic potential: * via a harmonic potential:
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...@@ -119,9 +119,10 @@ namespace OpenMM { ...@@ -119,9 +119,10 @@ namespace OpenMM {
* After defining the force as shown above, you should then call addParticle() once for each particle in the System to set the * After defining the force as shown above, you should then call addParticle() once for each particle in the System to set the
* values of its per-particle parameters (q, radius, and scale). The number of particles for which you set parameters must be * values of its per-particle parameters (q, radius, and scale). The number of particles for which you set parameters must be
* exactly equal to the number of particles in the System, or else an exception will be thrown when you try to create a Context. * exactly equal to the number of particles in the System, or else an exception will be thrown when you try to create a Context.
* After a particle has been added, you can modify its parameters by calling setParticleParameters(). * After a particle has been added, you can modify its parameters by calling setParticleParameters(). This will have no effect
* on Contexts that already exist unless you call updateParametersInContext().
* *
* CustomNonbondedForce also lets you specify "exclusions", particular pairs of particles whose interactions should be * CustomGBForce also lets you specify "exclusions", particular pairs of particles whose interactions should be
* omitted from calculations. This is most often used for particles that are bonded to each other. Even if you specify exclusions, * omitted from calculations. This is most often used for particles that are bonded to each other. Even if you specify exclusions,
* however, you can use the computation type ParticlePairNoExclusions to indicate that exclusions should not be applied to a * however, you can use the computation type ParticlePairNoExclusions to indicate that exclusions should not be applied to a
* particular piece of the computation. * particular piece of the computation.
......
...@@ -68,7 +68,7 @@ namespace OpenMM { ...@@ -68,7 +68,7 @@ namespace OpenMM {
* *
* Next, call addDonor() and addAcceptor() to define donors and acceptors and specify their parameter values. * Next, call addDonor() and addAcceptor() to define donors and acceptors and specify their parameter values.
* After a donor or acceptor has been added, you can modify its parameters by calling setDonorParameters() or * After a donor or acceptor has been added, you can modify its parameters by calling setDonorParameters() or
* setAcceptorParameters(). * setAcceptorParameters(). This will have no effect on Contexts that already exist unless you call updateParametersInContext().
* *
* CustomHbondForce also lets you specify "exclusions", particular combinations of donors and acceptors whose * CustomHbondForce also lets you specify "exclusions", particular combinations of donors and acceptors whose
* interactions should be omitted from force and energy calculations. This is most often used for particles * interactions should be omitted from force and energy calculations. This is most often used for particles
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...@@ -57,7 +57,8 @@ namespace OpenMM { ...@@ -57,7 +57,8 @@ namespace OpenMM {
* Next, call addParticle() once for each particle in the System to set the values of its per-particle parameters. * Next, call addParticle() once for each particle in the System to set the values of its per-particle parameters.
* The number of particles for which you set parameters must be exactly equal to the number of particles in the * The number of particles for which you set parameters must be exactly equal to the number of particles in the
* System, or else an exception will be thrown when you try to create a Context. After a particle has been added, * System, or else an exception will be thrown when you try to create a Context. After a particle has been added,
* you can modify its parameters by calling setParticleParameters(). * you can modify its parameters by calling setParticleParameters(). This will have no effect on Contexts that already exist
* unless you call updateParametersInContext().
* *
* CustomNonbondedForce also lets you specify "exclusions", particular pairs of particles whose interactions should be * CustomNonbondedForce also lets you specify "exclusions", particular pairs of particles whose interactions should be
* omitted from force and energy calculations. This is most often used for particles that are bonded to each other. * omitted from force and energy calculations. This is most often used for particles that are bonded to each other.
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...@@ -51,6 +51,7 @@ namespace OpenMM { ...@@ -51,6 +51,7 @@ namespace OpenMM {
* parameters, and addGlobalParameter() to define global parameters. The values of per-torsion parameters are specified as * parameters, and addGlobalParameter() to define global parameters. The values of per-torsion parameters are specified as
* part of the system definition, while values of global parameters may be modified during a simulation by calling Context::setParameter(). * part of the system definition, while values of global parameters may be modified during a simulation by calling Context::setParameter().
* Finally, call addTorsion() once for each torsion. After an torsion has been added, you can modify its parameters by calling setTorsionParameters(). * Finally, call addTorsion() once for each torsion. After an torsion has been added, you can modify its parameters by calling setTorsionParameters().
* This will have no effect on Contexts that already exist unless you call updateParametersInContext().
* *
* As an example, the following code creates a CustomTorsionForce that implements a harmonic potential: * As an example, the following code creates a CustomTorsionForce that implements a harmonic potential:
* *
......
...@@ -45,7 +45,8 @@ namespace OpenMM { ...@@ -45,7 +45,8 @@ namespace OpenMM {
* System to define its parameters. The number of particles for which you define GBSA parameters must * System to define its parameters. The number of particles for which you define GBSA parameters must
* be exactly equal to the number of particles in the System, or else an exception will be thrown when you * be exactly equal to the number of particles in the System, or else an exception will be thrown when you
* try to create a Context. After a particle has been added, you can modify its force field parameters * try to create a Context. After a particle has been added, you can modify its force field parameters
* by calling setParticleParameters(). * by calling setParticleParameters(). This will have no effect on Contexts that already exist unless you
* call updateParametersInContext().
*/ */
class OPENMM_EXPORT GBSAOBCForce : public Force { class OPENMM_EXPORT GBSAOBCForce : public Force {
......
...@@ -43,7 +43,8 @@ namespace OpenMM { ...@@ -43,7 +43,8 @@ namespace OpenMM {
/** /**
* This class implements an interaction between groups of three particles that varies harmonically with the angle * This class implements an interaction between groups of three particles that varies harmonically with the angle
* between them. To use it, create a HarmonicAngleForce object then call addAngle() once for each angle. After * between them. To use it, create a HarmonicAngleForce object then call addAngle() once for each angle. After
* an angle has been added, you can modify its force field parameters by calling setAngleParameters(). * an angle has been added, you can modify its force field parameters by calling setAngleParameters(). This will
* have no effect on Contexts that already exist unless you call updateParametersInContext().
*/ */
class OPENMM_EXPORT HarmonicAngleForce : public Force { class OPENMM_EXPORT HarmonicAngleForce : public Force {
......
...@@ -43,7 +43,8 @@ namespace OpenMM { ...@@ -43,7 +43,8 @@ namespace OpenMM {
/** /**
* This class implements an interaction between pairs of particles that varies harmonically with the distance * This class implements an interaction between pairs of particles that varies harmonically with the distance
* between them. To use it, create a HarmonicBondForce object then call addBond() once for each bond. After * between them. To use it, create a HarmonicBondForce object then call addBond() once for each bond. After
* a bond has been added, you can modify its force field parameters by calling setBondParameters(). * a bond has been added, you can modify its force field parameters by calling setBondParameters(). This will
* have no effect on Contexts that already exist unless you call updateParametersInContext().
*/ */
class OPENMM_EXPORT HarmonicBondForce : public Force { class OPENMM_EXPORT HarmonicBondForce : public Force {
......
...@@ -9,7 +9,7 @@ ...@@ -9,7 +9,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for * * Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. * * Medical Research, grant U54 GM072970. See https://simtk.org. *
* * * *
* Portions copyright (c) 2008-2010 Stanford University and the Authors. * * Portions copyright (c) 2008-2012 Stanford University and the Authors. *
* Authors: Peter Eastman * * Authors: Peter Eastman *
* Contributors: * * Contributors: *
* * * *
...@@ -53,7 +53,8 @@ namespace OpenMM { ...@@ -53,7 +53,8 @@ namespace OpenMM {
* System to define its parameters. The number of particles for which you define nonbonded parameters must * System to define its parameters. The number of particles for which you define nonbonded parameters must
* be exactly equal to the number of particles in the System, or else an exception will be thrown when you * be exactly equal to the number of particles in the System, or else an exception will be thrown when you
* try to create a Context. After a particle has been added, you can modify its force field parameters * try to create a Context. After a particle has been added, you can modify its force field parameters
* by calling setParticleParameters(). * by calling setParticleParameters(). This will have no effect on Contexts that already exist unless you
* call updateParametersInContext().
* *
* NonbondedForce also lets you specify "exceptions", particular pairs of particles whose interactions should be * NonbondedForce also lets you specify "exceptions", particular pairs of particles whose interactions should be
* computed based on different parameters than those defined for the individual particles. This can be used to * computed based on different parameters than those defined for the individual particles. This can be used to
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...@@ -43,7 +43,8 @@ namespace OpenMM { ...@@ -43,7 +43,8 @@ namespace OpenMM {
/** /**
* This class implements an interaction between groups of four particles that varies periodically with the torsion angle * This class implements an interaction between groups of four particles that varies periodically with the torsion angle
* between them. To use it, create a PeriodicTorsionForce object then call addTorsion() once for each torsion. After * between them. To use it, create a PeriodicTorsionForce object then call addTorsion() once for each torsion. After
* a torsion has been added, you can modify its force field parameters by calling setTorsionParameters(). * a torsion has been added, you can modify its force field parameters by calling setTorsionParameters(). This will
* have no effect on Contexts that already exist unless you call updateParametersInContext().
*/ */
class OPENMM_EXPORT PeriodicTorsionForce : public Force { class OPENMM_EXPORT PeriodicTorsionForce : public Force {
......
...@@ -44,6 +44,7 @@ namespace OpenMM { ...@@ -44,6 +44,7 @@ namespace OpenMM {
* This class implements an interaction between groups of four particles that varies with the torsion angle between them * This class implements an interaction between groups of four particles that varies with the torsion angle between them
* according to the Ryckaert-Bellemans potential. To use it, create an RBTorsionForce object then call addTorsion() once * according to the Ryckaert-Bellemans potential. To use it, create an RBTorsionForce object then call addTorsion() once
* for each torsion. After a torsion has been added, you can modify its force field parameters by calling setTorsionParameters(). * for each torsion. After a torsion has been added, you can modify its force field parameters by calling setTorsionParameters().
* This will have no effect on Contexts that already exist unless you call updateParametersInContext().
*/ */
class OPENMM_EXPORT RBTorsionForce : public Force { class OPENMM_EXPORT RBTorsionForce : public Force {
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