.. _compiling--scheme:

Move Schemes
============

Move schemes define the Monte Carlo moves to be used during path
sampling. There is one move scheme per path sampling simulation; it may
consist of multiple move strategies that create individual Monte Carlo
moves.

Some move schemes are designed to be used as-is, without allowing the
user to mix in other move strategies. Others are designed to be extended
by additional strategies.

Move schemes can be made under the top-level keyword ``schemes``.
The following types are available:

.. contents:: :local:

.. _scheme--spring-shooting:

spring-shooting
---------------

Move scheme for TPS with the spring-shooting algorithm. Under most circumstances, the network provided here should be a 2-state TPS network.

* **type** - type identifier; must exactly match the string ``spring-shooting`` (required)
* **name** (string) - name this object in order to reuse it
* **network** (:ref:`network <compiling--network>`) - network to use with this scheme (required)
* **k_spring** (:ref:`EvalFloat <EvalFloat>`) - spring constant for the spring shooting move (required)
* **delta_max** (:ref:`EvalIntStrictPos <EvalIntStrictPos>`) - maximum shift in shooting point (number of frames) (required)
* **engine** (:ref:`engine <compiling--engine>`) - engine to use with this scheme (required)


.. _scheme--one-way-shooting:

one-way-shooting
----------------

One-way-shooting move scheme. This can be extended with additional user-defined move strategies.

* **type** - type identifier; must exactly match the string ``one-way-shooting`` (required)
* **name** (string) - name this object in order to reuse it
* **network** (:ref:`network <compiling--network>`) - network to use with this scheme (required)
* **selector** (:ref:`shooting-point-selector <compiling--shooting-point-selector>`) - shooting point selection algorithm to use.
* **engine** (:ref:`engine <compiling--engine>`) - engine to use with this scheme (required)
* **strategies** (:ref:`strategy <compiling--strategy>`) - None


.. _scheme--scheme:

scheme
------

Generic move scheme. Add strategies to this to make it useful. This defaults to a scheme that first chooses a move type, and then chooses the specific move within that type (i.e., ``OrganizeByMoveGroupStrategy``)

* **type** - type identifier; must exactly match the string ``scheme`` (required)
* **name** (string) - name this object in order to reuse it
* **network** (:ref:`network <compiling--network>`) - network to use with this scheme (required)
* **strategies** (:ref:`strategy <compiling--strategy>`) - None