Class ChemCompBond

    • Constructor Detail

      • ChemCompBond

        public ChemCompBond()
    • Method Detail

      • getLogger

        public static org.slf4j.Logger getLogger()
      • getCompId

        public String getCompId()
      • setCompId

        public void setCompId​(String compId)
      • getAtomId1

        public String getAtomId1()
      • setAtomId1

        public void setAtomId1​(String atomId1)
      • getAtomId2

        public String getAtomId2()
      • setAtomId2

        public void setAtomId2​(String atomId2)
      • getValueOrder

        public String getValueOrder()
      • setValueOrder

        public void setValueOrder​(String valueOrder)
      • getPdbxAromaticFlag

        public String getPdbxAromaticFlag()
      • setPdbxAromaticFlag

        public void setPdbxAromaticFlag​(String pdbxAromaticFlag)
      • getPdbxStereoConfig

        public String getPdbxStereoConfig()
      • setPdbxStereoConfig

        public void setPdbxStereoConfig​(String pdbxStereoConfig)
      • getPdbxOrdinal

        public int getPdbxOrdinal()
      • setPdbxOrdinal

        public void setPdbxOrdinal​(int pdbxOrdinal)
      • getNumericalBondOrder

        public int getNumericalBondOrder()
        Converts this ChemCompBond's value_order attribute into an int using the conversion:
                SING -> 1
                DOUB -> 2
                TRIP -> 3
                QUAD -> 4
         
        Any other values will return -1.

        (Source: http://mmcif.rcsb.org/dictionaries/mmcif_mdb.dic/Items/_chem_comp_bond. value_order.html)

        Returns:
        the numerical value of this ChemCompBond's bond order, or -1 if the value is non-numeric or unknown.