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CTElem


Unit:SDL_cstruct
Class:none
Declaration: CTElem = record
      AtNum : byte;
   AtWeight : byte;
     AtFlag : byte;
     Attrib : byte;
     Charge : shortint;
     ConnTo : BondListType;
    TypConn : BondListType;
     Coords : array[1..MaxDim] of single;
  AtDispAtb : longint;
end;

The record CTElem contains all information about a single atom. The following table lists all the parameters within CTElem :

AtNum Atomic number of the atom
AtWeight Atomic weight
AtFlag Auxiliary variable for several administrative purposes. The meaning of this variable depends on the context of its use.
Attrib Structural attribute of the atom. This variable defines the type of the structural entity the atom belong to. There are 8 possible attributes defined which may be combined in any way.
Charge The charge of the atom.
ConnTo The list of the bonding partners of the atom. The parameter ConnTo contains the indices of all atoms which the atom is bonded to. Unused entries have to be of zero value.
TypConn The list of the bond types. The parameter TypConn contains the information on the type of bonds. This list is in parallel to the parameter ConnTo. Four different types of bonds are defined.
Coords The coordinates of the atom. The three entries are x-, y-, and z-coordinates, respectively. The unit of the coordinates is defined by the property CoordUnits and can be one out of CoordUnitType.
AtDispAtb Display attributes of the atom. The bits of this parameter have the following meanings:
bits 0..25: color of atom when displayed
bits 26..27: reserved
bit 28: atom has to be displayed in bold
bit 29: atom has to be displayed by inverted colors
bit 30: atom has to be displayed in italic letters
bit 31: atom has to be displayed with structure default color


Last Update: 2012-Oct-20