conformation
Class RingConformation

java.lang.Object
  conformation.RingConformation

public class RingConformation

extends java.lang.Object

Simple ring conformation analysis. currently implemented is a (rough) classification of six-rings into boat, chair or unknown conformations.

Author:

vincent

Field Summary

static int	boatType
static int	chairType
static int	unknownType

Constructor Summary

RingConformation()

Method Summary

static int[]

determineSixRingConformation(double[][] atomPositions) a ring conformation specification.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

unknownType

public static final int unknownType

See Also:

Constant Field Values

boatType

public static final int boatType

See Also:

Constant Field Values

chairType

public static final int chairType

See Also:

Constant Field Values

Constructor Detail

RingConformation

public RingConformation()

Method Detail

determineSixRingConformation

public static final int[] determineSixRingConformation(double[][] atomPositions)

a ring conformation specification. an int[2], where the first int determines the ring conformation type and the second one the first characteristic atom, if the ring conformation type is not == unknownType. if the ring type is unknownType, the second integer takes an unspecified value.

Parameters:

atomPositions - the six atoms making up the ring

Returns:

an int[2], where the first integer specifies the conformation type, and the second one specifies the corresponding (lowest) axial atom index [0,5].