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tsoc
openmm
Commits
bc63b4b5
Commit
bc63b4b5
authored
Dec 21, 2012
by
Peter Eastman
Browse files
Improved Doxygen comments to mention updateParametersInContext().
parent
e6220a01
Changes
14
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14 changed files
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25 additions
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12 deletions
+25
-12
openmmapi/include/openmm/CustomAngleForce.h
openmmapi/include/openmm/CustomAngleForce.h
+1
-0
openmmapi/include/openmm/CustomBondForce.h
openmmapi/include/openmm/CustomBondForce.h
+1
-0
openmmapi/include/openmm/CustomCompoundBondForce.h
openmmapi/include/openmm/CustomCompoundBondForce.h
+2
-1
openmmapi/include/openmm/CustomExternalForce.h
openmmapi/include/openmm/CustomExternalForce.h
+2
-1
openmmapi/include/openmm/CustomGBForce.h
openmmapi/include/openmm/CustomGBForce.h
+3
-2
openmmapi/include/openmm/CustomHbondForce.h
openmmapi/include/openmm/CustomHbondForce.h
+1
-1
openmmapi/include/openmm/CustomNonbondedForce.h
openmmapi/include/openmm/CustomNonbondedForce.h
+2
-1
openmmapi/include/openmm/CustomTorsionForce.h
openmmapi/include/openmm/CustomTorsionForce.h
+1
-0
openmmapi/include/openmm/GBSAOBCForce.h
openmmapi/include/openmm/GBSAOBCForce.h
+2
-1
openmmapi/include/openmm/HarmonicAngleForce.h
openmmapi/include/openmm/HarmonicAngleForce.h
+2
-1
openmmapi/include/openmm/HarmonicBondForce.h
openmmapi/include/openmm/HarmonicBondForce.h
+2
-1
openmmapi/include/openmm/NonbondedForce.h
openmmapi/include/openmm/NonbondedForce.h
+3
-2
openmmapi/include/openmm/PeriodicTorsionForce.h
openmmapi/include/openmm/PeriodicTorsionForce.h
+2
-1
openmmapi/include/openmm/RBTorsionForce.h
openmmapi/include/openmm/RBTorsionForce.h
+1
-0
No files found.
openmmapi/include/openmm/CustomAngleForce.h
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bc63b4b5
...
@@ -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:
*
*
...
...
openmmapi/include/openmm/CustomBondForce.h
View file @
bc63b4b5
...
@@ -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:
*
*
...
...
openmmapi/include/openmm/CustomCompoundBondForce.h
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bc63b4b5
...
@@ -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
...
...
openmmapi/include/openmm/CustomExternalForce.h
View file @
bc63b4b5
...
@@ -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:
...
...
openmmapi/include/openmm/CustomGBForce.h
View file @
bc63b4b5
...
@@ -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().
*
*
* Custom
Nonbonded
Force also lets you specify "exclusions", particular pairs of particles whose interactions should be
* Custom
GB
Force 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.
...
...
openmmapi/include/openmm/CustomHbondForce.h
View file @
bc63b4b5
...
@@ -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
...
...
openmmapi/include/openmm/CustomNonbondedForce.h
View file @
bc63b4b5
...
@@ -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.
...
...
openmmapi/include/openmm/CustomTorsionForce.h
View file @
bc63b4b5
...
@@ -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:
*
*
...
...
openmmapi/include/openmm/GBSAOBCForce.h
View file @
bc63b4b5
...
@@ -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
{
...
...
openmmapi/include/openmm/HarmonicAngleForce.h
View file @
bc63b4b5
...
@@ -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
{
...
...
openmmapi/include/openmm/HarmonicBondForce.h
View file @
bc63b4b5
...
@@ -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
{
...
...
openmmapi/include/openmm/NonbondedForce.h
View file @
bc63b4b5
...
@@ -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) 2008-201
0
Stanford University and the Authors. *
* Portions copyright (c) 2008-201
2
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
...
...
openmmapi/include/openmm/PeriodicTorsionForce.h
View file @
bc63b4b5
...
@@ -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
{
...
...
openmmapi/include/openmm/RBTorsionForce.h
View file @
bc63b4b5
...
@@ -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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