Merge pull request #1954 from peastman/globalparam

Improved documentation on how to set parameters

docs-source/usersguide/theory.rst

@@ -1212,6 +1212,32 @@ is exactly equivalent to
 The definition of an intermediate value may itself involve other intermediate
 values.  All uses of a value must appear *before* that value’s definition.
 
+Setting Parameters
+******************
+
+Most custom forces have two types of parameters you can define.  The simplest type
+are global parameters, which represent a single number.  The value is stored in
+the :class:`Context`, and can be changed at any time by calling :meth:`setParameter`
+on it.  Global parameters are designed to be very inexpensive to change.  Even if
+you set a new value for a global parameter on every time step, the overhead will
+usually be quite small.  There can be exceptions to this rule, however.  For
+example, if a :class:`CustomNonbondedForce` uses a long range correction, changing
+a global parameter may require the correction coefficient to be recalculated,
+which is expensive.
+
+The other type of parameter is ones that record many values, one for each element
+of the force, such as per-particle or per-bond parameters.  These values are stored
+directly in the force object itself, and hence are part of the system definition.
+When a :class:`Context` is created, the values are copied over to it, and thereafter
+the two are disconnected.  Modifying the force will have no effect on any
+:class:`Context` that already exists.
+
+Some forces do provide a way to modify these parameters via an :meth:`updateParametersInContext`
+method.  These methods tend to be somewhat expensive, so it is best not to call
+them too often.  On the other hand, they are still much less expensive than calling
+:meth:`reinitialize` on the :class:`Context`, which is the other way of updating
+the system definition for a running simulation.
+
 Parameter Derivatives
 *********************
 

openmmapi/include/openmm/CustomAngleForce.h

@@ -138,7 +138,9 @@ public:
      */
     void setPerAngleParameterName(int index, const std::string& name);
     /**
-     * Add a new global parameter that the interaction may depend on.
+     * Add a new global parameter that the interaction may depend on.  The default value provided to
+     * this method is the initial value of the parameter in newly created Contexts.  You can change
+     * the value at any time by calling setParameter() on the Context.
      *
      * @param name             the name of the parameter
      * @param defaultValue     the default value of the parameter

openmmapi/include/openmm/CustomBondForce.h

@@ -138,7 +138,9 @@ public:
      */
     void setPerBondParameterName(int index, const std::string& name);
     /**
-     * Add a new global parameter that the interaction may depend on.
+     * Add a new global parameter that the interaction may depend on.  The default value provided to
+     * this method is the initial value of the parameter in newly created Contexts.  You can change
+     * the value at any time by calling setParameter() on the Context.
      *
      * @param name             the name of the parameter
      * @param defaultValue     the default value of the parameter

openmmapi/include/openmm/CustomCVForce.h

@@ -148,7 +148,9 @@ public:
      */
     const Force& getCollectiveVariable(int index) const;
     /**
-     * Add a new global parameter that the interaction may depend on.
+     * Add a new global parameter that the interaction may depend on.  The default value provided to
+     * this method is the initial value of the parameter in newly created Contexts.  You can change
+     * the value at any time by calling setParameter() on the Context.
      *
      * @param name             the name of the parameter
      * @param defaultValue     the default value of the parameter

openmmapi/include/openmm/CustomCentroidBondForce.h

@@ -205,7 +205,9 @@ public:
      */
     void setPerBondParameterName(int index, const std::string& name);
     /**
-     * Add a new global parameter that the interaction may depend on.
+     * Add a new global parameter that the interaction may depend on.  The default value provided to
+     * this method is the initial value of the parameter in newly created Contexts.  You can change
+     * the value at any time by calling setParameter() on the Context.
      *
      * @param name             the name of the parameter
      * @param defaultValue     the default value of the parameter

openmmapi/include/openmm/CustomCompoundBondForce.h

@@ -188,7 +188,9 @@ public:
      */
     void setPerBondParameterName(int index, const std::string& name);
     /**
-     * Add a new global parameter that the interaction may depend on.
+     * Add a new global parameter that the interaction may depend on.  The default value provided to
+     * this method is the initial value of the parameter in newly created Contexts.  You can change
+     * the value at any time by calling setParameter() on the Context.
      *
      * @param name             the name of the parameter
      * @param defaultValue     the default value of the parameter

openmmapi/include/openmm/CustomExternalForce.h

@@ -138,7 +138,9 @@ public:
      */
     void setPerParticleParameterName(int index, const std::string& name);
     /**
-     * Add a new global parameter that the force may depend on.
+     * Add a new global parameter that the interaction may depend on.  The default value provided to
+     * this method is the initial value of the parameter in newly created Contexts.  You can change
+     * the value at any time by calling setParameter() on the Context.
      *
      * @param name             the name of the parameter
      * @param defaultValue     the default value of the parameter

openmmapi/include/openmm/CustomGBForce.h

@@ -288,7 +288,9 @@ public:
      */
     void setPerParticleParameterName(int index, const std::string& name);
     /**
-     * Add a new global parameter that the interaction may depend on.
+     * Add a new global parameter that the interaction may depend on.  The default value provided to
+     * this method is the initial value of the parameter in newly created Contexts.  You can change
+     * the value at any time by calling setParameter() on the Context.
      *
      * @param name             the name of the parameter
      * @param defaultValue     the default value of the parameter

openmmapi/include/openmm/CustomHbondForce.h

@@ -250,7 +250,9 @@ public:
      */
     void setPerAcceptorParameterName(int index, const std::string& name);
     /**
-     * Add a new global parameter that the interaction may depend on.
+     * Add a new global parameter that the interaction may depend on.  The default value provided to
+     * this method is the initial value of the parameter in newly created Contexts.  You can change
+     * the value at any time by calling setParameter() on the Context.
      *
      * @param name             the name of the parameter
      * @param defaultValue     the default value of the parameter

openmmapi/include/openmm/CustomManyParticleForce.h

@@ -305,7 +305,9 @@ public:
      */
     void setPerParticleParameterName(int index, const std::string& name);
     /**
-     * Add a new global parameter that the interaction may depend on.
+     * Add a new global parameter that the interaction may depend on.  The default value provided to
+     * this method is the initial value of the parameter in newly created Contexts.  You can change
+     * the value at any time by calling setParameter() on the Context.
      *
      * @param name             the name of the parameter
      * @param defaultValue     the default value of the parameter

openmmapi/include/openmm/CustomNonbondedForce.h

@@ -297,7 +297,9 @@ public:
      */
     void setPerParticleParameterName(int index, const std::string& name);
     /**
-     * Add a new global parameter that the interaction may depend on.
+     * Add a new global parameter that the interaction may depend on.  The default value provided to
+     * this method is the initial value of the parameter in newly created Contexts.  You can change
+     * the value at any time by calling setParameter() on the Context.
      * 
      * @param name             the name of the parameter
      * @param defaultValue     the default value of the parameter

openmmapi/include/openmm/CustomTorsionForce.h

@@ -143,7 +143,9 @@ public:
      */
     void setPerTorsionParameterName(int index, const std::string& name);
     /**
-     * Add a new global parameter that the interaction may depend on.
+     * Add a new global parameter that the interaction may depend on.  The default value provided to
+     * this method is the initial value of the parameter in newly created Contexts.  You can change
+     * the value at any time by calling setParameter() on the Context.
      *
      * @param name             the name of the parameter
      * @param defaultValue     the default value of the parameter