AmoebaOutOfPlaneBendForce¶
-
class
OpenMM
::
AmoebaOutOfPlaneBendForce
¶ 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 callingsetOutOfPlaneBendParameters()
. This will have no effect on Contexts that already exist unless you callupdateParametersInContext()
.Methods
Create an
AmoebaOutOfPlaneBendForce
.Get the number of out-of-plane bend terms in the potential function
Set the global cubic term
Get the global cubic term
Set the global cubic term
Get the global quartic term
Set the global pentic term
Get the global pentic term
Set the global sextic term
Get the global sextic term
Add an out-of-plane bend term to the force field.
Get the force field parameters for an out-of-plane bend term.
Set the force field parameters for an out-of-plane bend term.
Update the per-bend term parameters in a
Context
to match those stored in thisForce
object.Set whether this force should apply periodic boundary conditions when calculating displacements.
Returns whether or not this force makes use of periodic boundary conditions.
-
AmoebaOutOfPlaneBendForce
()¶ Create an
AmoebaOutOfPlaneBendForce()
.
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int
getNumOutOfPlaneBends
() const¶ Get the number of out-of-plane bend terms in the potential function
-
void
setAmoebaGlobalOutOfPlaneBendCubic
(double cubicK)¶ Set the global cubic term
- Parameters
cubicK – the cubic force constant for the angle
-
double
getAmoebaGlobalOutOfPlaneBendCubic
() const¶ Get the global cubic term
- Returns
global cubicK term
-
void
setAmoebaGlobalOutOfPlaneBendQuartic
(double quarticK)¶ Set the global cubic term
- Parameters
quarticK – the quartic force constant for the angle
-
double
getAmoebaGlobalOutOfPlaneBendQuartic
() const¶ Get the global quartic term
- Returns
global quartic term
-
void
setAmoebaGlobalOutOfPlaneBendPentic
(double penticK)¶ Set the global pentic term
- Parameters
penticK – the pentic force constant for the angle
-
double
getAmoebaGlobalOutOfPlaneBendPentic
() const¶ Get the global pentic term
- Returns
global penticK term
-
void
setAmoebaGlobalOutOfPlaneBendSextic
(double sexticK)¶ Set the global sextic term
- Parameters
sexticK – the sextic force constant for the angle
-
double
getAmoebaGlobalOutOfPlaneBendSextic
() const¶ Get the global sextic term
- Returns
global sexticK term
-
int
addOutOfPlaneBend
(int particle1, int particle2, int particle3, int particle4, double k)¶ Add an out-of-plane bend term to the force field.
- 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
- Returns
the index of the out-of-plane bend that was added
-
void
getOutOfPlaneBendParameters
(int index, int &particle1, int &particle2, int &particle3, int &particle4, double &k) const¶ Get the force field parameters for an out-of-plane bend term.
- Parameters
index – the index of the outOfPlaneBend for which to get parameters
particle1 – [out] the index of the first particle connected by the outOfPlaneBend
particle2 – [out] the index of the second particle connected by the outOfPlaneBend
particle3 – [out] the index of the third particle connected by the outOfPlaneBend
particle4 – [out] the index of the fourth particle connected by the outOfPlaneBend
k – [out] the force constant for the out-of-plane bend
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void
setOutOfPlaneBendParameters
(int index, int particle1, int particle2, int particle3, int particle4, double k)¶ Set the force field parameters for an out-of-plane bend term.
- Parameters
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
-
void
updateParametersInContext
(Context &context)¶ Update the per-bend term parameters in a
Context
to match those stored in thisForce
object. This method provides an efficient method to update certain parameters in an existingContext
without needing to reinitialize it. Simply callsetOutOfPlaneBendParameters()
to modify this object’s parameters, then callupdateParametersInContext()
to copy them over to theContext
.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.
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void
setUsesPeriodicBoundaryConditions
(bool periodic)¶ Set whether this force should apply periodic boundary conditions when calculating displacements. Usually this is not appropriate for bonded forces, but there are situations when it can be useful.
-
bool
usesPeriodicBoundaryConditions
() const¶ Returns whether or not this force makes use of periodic boundary conditions.
- Returns
true if force uses PBC and false otherwise
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