Class PWmatReader

java.lang.Object
org.jmol.adapter.smarter.AtomSetCollectionReader
org.jmol.adapter.readers.xtal.PWmatReader
All Implemented Interfaces:
javajs.api.GenericLineReader

public class PWmatReader extends AtomSetCollectionReader
crude PWmat atom.config reader http://pwmatus.com/manual
Author:
hansonr
  • Field Details

    • nAtoms

      private int nAtoms
      The format of pwmat config file specification is now clear, would like to adjust PWmatReader accordingly. The pwmat config file format accommodates conversion from other vendors and their formats. The first line always has number of atoms, before the number, could be spaces. after the number, there could be comments such as "generated from pwmat". Please ignore those comments, only gets the number from the first line. After the first line, there could be comments please ignore till reading of letter lattice or lattice vector. The letters are case non-sensitive. The lattice section consists of 3 lines representing lattice vector. For each line, there could be extra 3 numbers followed, please ignore. Following lattice section, there comes position section. As long as there is "position" case-insensitive leading the line, that is our position section. The position section consists of total lines of total atom number which is the from the first line. The lattice section, following by position section, then there are optional sections. The cue is always the words case-insensitive. After the keywords, following by the total lines of total atom number.
    • haveLattice

      private boolean haveLattice
    • havePositions

      private boolean havePositions
    • haveMagnetic

      private boolean haveMagnetic
    • global3

      private String global3
  • Constructor Details

    • PWmatReader

      public PWmatReader()
  • Method Details