Volumes

State and interface definitions in OpenPathSampling are (hyper)volumes in phase space. Use these tools to define states and the substituent volumes that comprise them.

Volumes can be made under the top-level keywords volumes or states. The volumes keyword is parsed first, so states can depend on volumes but not vice versa. The following types are available:

cv-volume

A volume defined by an allowed range of values for the given CV.

• type - type identifier; must exactly match the string cv-volume (required)

• name (string) - name this object in order to reuse it

• cv (cv) - CV that defines this volume (required)

• lambda_min (EvalFloat) - Lower bound for this volume (required)

• lambda_max (EvalFloat) - Upper bound for this volume (required)

intersection

A volume determined by the intersection of its constituent volumes; i.e., to be in this volume a point must be in all the constituent volumes.

• type - type identifier; must exactly match the string intersection (required)

• name (string) - name this object in order to reuse it

• subvolumes (list of volume) - List of the volumes to intersect (required)

union

A volume defined by the union of its constituent volumes; i.e., a point that is in any of the constituent volumes is also in this volume.

• type - type identifier; must exactly match the string union (required)

• name (string) - name this object in order to reuse it

• subvolumes (list of volume) - List of the volumes to join into a union (required)