Class KabschAlignment
- java.lang.Object
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- com.actelion.research.chem.alignment3d.KabschAlignment
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public class KabschAlignment extends java.lang.Object
described in: DOI 10.1002/jcc.20110 "Using Quaternions to Calculate RMSD"- Author:
- wahljo1 the first coordinates are rigid, the second coordinate set is rotated
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Constructor Summary
Constructors Constructor Description KabschAlignment(Conformer conf1, Conformer conf2)
first conformer is the reference, second conformer is rotated and translated to minimize the RMSDKabschAlignment(Coordinates[] coords1, Coordinates[] coords2, int[][] mapping)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description void
align()
void
align(Coordinates trans1, Matrix rot, Coordinates trans2)
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Constructor Detail
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KabschAlignment
public KabschAlignment(Coordinates[] coords1, Coordinates[] coords2, int[][] mapping)
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Method Detail
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align
public void align()
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align
public void align(Coordinates trans1, Matrix rot, Coordinates trans2)
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