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OpenMM
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OpenMM
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This class implements the Amoeba out-of-plane bend interaction. More...
Inheritance diagram for AmoebaOutOfPlaneBendForce:Public Member Functions | |
| def | getNumOutOfPlaneBends |
| getNumOutOfPlaneBends(AmoebaOutOfPlaneBendForce self) -> int | |
| def | setAmoebaGlobalOutOfPlaneBendCubic |
| setAmoebaGlobalOutOfPlaneBendCubic(AmoebaOutOfPlaneBendForce self, double cubicK) | |
| def | getAmoebaGlobalOutOfPlaneBendCubic |
| getAmoebaGlobalOutOfPlaneBendCubic(AmoebaOutOfPlaneBendForce self) -> double | |
| def | setAmoebaGlobalOutOfPlaneBendQuartic |
| setAmoebaGlobalOutOfPlaneBendQuartic(AmoebaOutOfPlaneBendForce self, double quarticK) | |
| def | getAmoebaGlobalOutOfPlaneBendQuartic |
| getAmoebaGlobalOutOfPlaneBendQuartic(AmoebaOutOfPlaneBendForce self) -> double | |
| def | setAmoebaGlobalOutOfPlaneBendPentic |
| setAmoebaGlobalOutOfPlaneBendPentic(AmoebaOutOfPlaneBendForce self, double penticK) | |
| def | getAmoebaGlobalOutOfPlaneBendPentic |
| getAmoebaGlobalOutOfPlaneBendPentic(AmoebaOutOfPlaneBendForce self) -> double | |
| def | setAmoebaGlobalOutOfPlaneBendSextic |
| setAmoebaGlobalOutOfPlaneBendSextic(AmoebaOutOfPlaneBendForce self, double sexticK) | |
| def | getAmoebaGlobalOutOfPlaneBendSextic |
| getAmoebaGlobalOutOfPlaneBendSextic(AmoebaOutOfPlaneBendForce self) -> double | |
| def | addOutOfPlaneBend |
| addOutOfPlaneBend(AmoebaOutOfPlaneBendForce self, int particle1, int particle2, int particle3, int particle4, double k) -> int | |
| def | getOutOfPlaneBendParameters |
| getOutOfPlaneBendParameters(AmoebaOutOfPlaneBendForce self, int index) | |
| def | setOutOfPlaneBendParameters |
| setOutOfPlaneBendParameters(AmoebaOutOfPlaneBendForce self, int index, int particle1, int particle2, int particle3, int particle4, double k) | |
| def | updateParametersInContext |
| updateParametersInContext(AmoebaOutOfPlaneBendForce self, Context context) | |
| def | __init__ |
| init(OpenMM::AmoebaOutOfPlaneBendForce self) -> AmoebaOutOfPlaneBendForce init(OpenMM::AmoebaOutOfPlaneBendForce self, AmoebaOutOfPlaneBendForce other) -> AmoebaOutOfPlaneBendForce | |
| def | __del__ |
| del(OpenMM::AmoebaOutOfPlaneBendForce self) | |
| Public Member Functions inherited from Force | |
| def | __init__ |
| def | __del__ |
| del(OpenMM::Force self) | |
| def | getForceGroup |
| getForceGroup(Force self) -> int | |
| def | setForceGroup |
| setForceGroup(Force self, int group) | |
| def | __copy__ |
| def | __deepcopy__ |
Public Attributes | |
| this | |
This class implements the Amoeba out-of-plane bend interaction.
To use it, create an OutOfPlaneBendForce object then call addOutOfPlaneBend() once for each outOfPlaneBend. After an out-of-plane bend has been added, you can modify its force field parameters by calling setOutOfPlaneBendParameters(). This will have no effect on Contexts that already exist unless you call updateParametersInContext().
| def __init__ | ( | self, | |
| args | |||
| ) |
init(OpenMM::AmoebaOutOfPlaneBendForce self) -> AmoebaOutOfPlaneBendForce init(OpenMM::AmoebaOutOfPlaneBendForce self, AmoebaOutOfPlaneBendForce other) -> AmoebaOutOfPlaneBendForce
Create an AmoebaOutOfPlaneBendForce.
| def __del__ | ( | self | ) |
del(OpenMM::AmoebaOutOfPlaneBendForce self)
| def addOutOfPlaneBend | ( | self, | |
| args | |||
| ) |
addOutOfPlaneBend(AmoebaOutOfPlaneBendForce self, int particle1, int particle2, int particle3, int particle4, double k) -> int
Add an out-of-plane bend term to the force field.
| particle1 | the index of the first particle connected by the outOfPlaneBend |
| particle2 | the index of the second particle connected by the outOfPlaneBend |
| particle3 | the index of the third particle connected by the outOfPlaneBend |
| particle4 | the index of the fourth particle connected by the outOfPlaneBend |
| k | the force constant for the out-of-plane bend |
| def getAmoebaGlobalOutOfPlaneBendCubic | ( | self | ) |
getAmoebaGlobalOutOfPlaneBendCubic(AmoebaOutOfPlaneBendForce self) -> double
Get the global cubic term
| def getAmoebaGlobalOutOfPlaneBendPentic | ( | self | ) |
getAmoebaGlobalOutOfPlaneBendPentic(AmoebaOutOfPlaneBendForce self) -> double
Get the global pentic term
| def getAmoebaGlobalOutOfPlaneBendQuartic | ( | self | ) |
getAmoebaGlobalOutOfPlaneBendQuartic(AmoebaOutOfPlaneBendForce self) -> double
Get the global quartic term
| def getAmoebaGlobalOutOfPlaneBendSextic | ( | self | ) |
getAmoebaGlobalOutOfPlaneBendSextic(AmoebaOutOfPlaneBendForce self) -> double
Get the global sextic term
| def getNumOutOfPlaneBends | ( | self | ) |
getNumOutOfPlaneBends(AmoebaOutOfPlaneBendForce self) -> int
Get the number of out-of-plane bend terms in the potential function
| def getOutOfPlaneBendParameters | ( | self, | |
| args | |||
| ) |
getOutOfPlaneBendParameters(AmoebaOutOfPlaneBendForce self, int index)
Get the force field parameters for an out-of-plane bend term.
| index | the index of the outOfPlaneBend for which to get parameters |
| particle1 | the index of the first particle connected by the outOfPlaneBend |
| particle2 | the index of the second particle connected by the outOfPlaneBend |
| particle3 | the index of the third particle connected by the outOfPlaneBend |
| particle4 | the index of the fourth particle connected by the outOfPlaneBend |
| k | the force constant for the out-of-plane bend |
| def setAmoebaGlobalOutOfPlaneBendCubic | ( | self, | |
| args | |||
| ) |
setAmoebaGlobalOutOfPlaneBendCubic(AmoebaOutOfPlaneBendForce self, double cubicK)
Set the global cubic term
| cubicK | the cubic force constant for the angle |
| def setAmoebaGlobalOutOfPlaneBendPentic | ( | self, | |
| args | |||
| ) |
setAmoebaGlobalOutOfPlaneBendPentic(AmoebaOutOfPlaneBendForce self, double penticK)
Set the global pentic term
| penticK | the pentic force constant for the angle |
| def setAmoebaGlobalOutOfPlaneBendQuartic | ( | self, | |
| args | |||
| ) |
setAmoebaGlobalOutOfPlaneBendQuartic(AmoebaOutOfPlaneBendForce self, double quarticK)
Set the global cubic term
| quarticK | the quartic force constant for the angle |
| def setAmoebaGlobalOutOfPlaneBendSextic | ( | self, | |
| args | |||
| ) |
setAmoebaGlobalOutOfPlaneBendSextic(AmoebaOutOfPlaneBendForce self, double sexticK)
Set the global sextic term
| sexticK | the sextic force constant for the angle |
| def setOutOfPlaneBendParameters | ( | self, | |
| args | |||
| ) |
setOutOfPlaneBendParameters(AmoebaOutOfPlaneBendForce self, int index, int particle1, int particle2, int particle3, int particle4, double k)
Set the force field parameters for an out-of-plane bend term.
| index | the index of the outOfPlaneBend for which to set parameters |
| particle1 | the index of the first particle connected by the outOfPlaneBend |
| particle2 | the index of the second particle connected by the outOfPlaneBend |
| particle3 | the index of the third particle connected by the outOfPlaneBend |
| particle4 | the index of the fourth particle connected by the outOfPlaneBend |
| k | the force constant for the out-of-plane bend |
| def updateParametersInContext | ( | self, | |
| args | |||
| ) |
updateParametersInContext(AmoebaOutOfPlaneBendForce self, Context context)
Update the per-bend term parameters in a Context to match those stored in this Force object. This method provides an efficient method to update certain parameters in an existing Context without needing to reinitialize it. Simply call setOutOfPlaneBendParameters() to modify this object's parameters, then call updateParametersInState() to copy them over to the Context.
The only information this method updates is the values of per-bend term parameters. The set of particles involved in a term cannot be changed, nor can new terms be added.
| this |
1.8.2 
