AmberInpcrdFile Class Reference

AmberInpcrdFile parses an AMBER inpcrd file and loads the data stored in it. More...

List of all members.

Public Member Functions
def	__init__
	Load an inpcrd file.
def	getPositions
	Get the atomic positions.
def	getVelocities
	Get the atomic velocities.
def	getBoxVectors
	Get the periodic box vectors.
Public Attributes
	file
	boxVectors

---

Detailed Description

AmberInpcrdFile parses an AMBER inpcrd file and loads the data stored in it.

---

Constructor & Destructor Documentation

def __init__	(		self,
			file,
			loadVelocities = None,
			loadBoxVectors = None
	)

Load an inpcrd file.

An inpcrd file contains atom positions and, optionally, velocities and periodic box dimensions.

Parameters:

file	(str) The name of the file to load
loadVelocities	(bool) Deprecated. Velocities are loaded automatically if present
loadBoxVectors	(bool) Deprecated. Box vectors are loaded automatically if present

---

Member Function Documentation

def getBoxVectors	(		self,
			asNumpy = False
	)

Get the periodic box vectors.

Parameters:

asNumpy

(bool=False) if true, the values are returned as a numpy array instead of a list of Vec3s

def getPositions	(		self,
			asNumpy = False
	)

Get the atomic positions.

Parameters:

asNumpy

(bool=False) if true, the values are returned as a numpy array instead of a list of Vec3s

def getVelocities	(		self,
			asNumpy = False
	)

Get the atomic velocities.

Parameters:

asNumpy

(bool=False) if true, the vectors are returned as numpy arrays instead of Vec3s

---

Member Data Documentation

boxVectors

file

---

The documentation for this class was generated from the following file:

• amberinpcrdfile.py