CHARMM c30b1 select.doc

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                            ATOM SELECTION

        Atom selection is used for many commands within CHARMM.
Its existance is one of the main factors in the versatility of CHARMM.

* Menu:

* Syntax::              Syntax of the sequential selection
* Double::              Double atom selections
* Function::            Descriptions of the various sequential options

File: Select ]-[ Node: Syntax
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                    Recursive Atom Selection Syntax


....     SELEction   <factor>   [SHOW]  END    ....

          Listed in priority order (low to high)
(operators not separated by a blank line are processed sequentially)

   <factor>:==  <factor> .OR. <factor>

                <factor> .AND. <factor>

                <factor> .AROUND. <real>
                <factor> .SUBSET. <int*>
                <factor> .SUBSET. <int1> : <int2>

                .NOT. <factor>
                .BONDED. <factor>
                .BYRES. <factor>
                .BYGROUP. <factor>

                (  <factor>  )



     <token>::= SEGId <segid>*
                SEGId <segid1> : <segid2>
                ISEG  <segnum1> : <segnum2>
                RESId <resid>*
                RESId <resid1> : <resid2>
                IRES  <resnum1> : <resnum2>
                RESName <resname>*
                RESName <resn1> : <resn2>
                IGROup  <grpnum1> : <grpnum2>
                TYPE <type>*
                TYPE <type1> : <type2>
                CHEMical <chem>*
                CHEMical <chem1> : <chem2>
                ATOM <segid>* <resid>* <type>*
                PROPerty [ABS]<prop><.LT.|.GT.|.EQ.|.NE.|.GE.|.LE.|.AE.><real>
                POINt <x-coor><y-coor><z-coor> [CUT <rmax>] [PERIodic]
                BYNUnumber <int>*
                BYNU <int1> : <int2>
                RECAll <integer>

     where '*' allows wildcard specifications:
      *  matches any string of characters (including none),
      %  matches any single character,
      #  matches any string of digits (including none),
      +  matches any single digit.

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                Double atom selections

        Some commands allow (or require) a double atom selection.


command ...  SELE first-selection-spec END  [ SELE second-selection-spec END ]

        If no atom selection is passed, both selection arrays have all
atoms selected.
        If only one atom selection is specified, both selection arrays
will contain that atom selection.
        If an error is found, both atoms selections will have no atoms
selected, and the appropriate error processing will occur.

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                  Description of Atom Selection Features

1) Wildcard specification
      *  matches any string of characters (including none),
      %  matches any single character,
      #  matches any string of digits (including none),
      +  matches any single digit.

2) Range specification
     Ranges are indicated by ':' and are defined by the lexigraphical
     of SEGID's, RESNames, TYPEs, a combination of numerical
     and lexigraphical order for RESId's (see routine SPLITI) and
     by numerical order for BYNUmber specifications.

3) Keyname option
     The user may specify keynames with the DEFIne command (see MISCOM).
     Each keyname corresponds to a particular atom selection. Keynames
     are processed before tokens, so if there is a naming conflict, the
     keyname will prevail. Keynames may not be abreviated.  Whenever
     the PSF is modified and the number of atoms changes ALL keynames
     are removed.

4) User specified selection
     USER represents a user selection which should be defined in the
     user subroutine USRSEL.

5) Around atom specification
     The operation <factor> .AROund. <real> finds all atoms within a
     distance <real> around the atoms specified in <factor>. For this
     operation it must be (QCOOR = .TRUE.) and all coordinates should
     be known. Otherwise a warning message is printed.

6) Around a spatial point option
     The token POINt <xcoor><ycoor><zcoor> CUT <rmax> selects all
     atoms within a sphere around point (x,y,z) with radius rmax.
     The default value for rmax is 8.0.  If the keyword PERIodic
     is present AND simple periodic boundary conditions are in effect
     through the use of the MIPB command, the selection reflects
     the appropriate periodic boundaries.  See *note MIPB:(images.doc) 

7) Selection by residues as a whole
     The function <factor> .BYRes. includes all atoms in a residue
     which contains at least one atom selected in <factor>.

8) Selection based on atom properties
     The token INITial selects all atoms with known coordinates.
     The token LONE selects all lone pairs (based on a mass selection).
     The token HYDRogen selects all hydrogens (based on a mass selection).
     These selections use the CHARMM intrinsic routines INITIAL, HYDROG
     and LONE.

9) Use of previous selection
     The token PREVious will start from the current contents of the
     atom selection array. This feature only works for commands
     where atom selection storage is permanent, and is usally local
     to a specific command type.  For example, the PREVious token within
     graphics will be the last atom selection previously used in
     graphics, even if an atom selection was requested later in a non
     graphics application.  At some point, this command will be made to
     be consistant, but for now, use it if it works.  If not, the DEFINE
     command is better.

10) Selecting based on connectivity
     Atoms can be selected based on connectivity.  For example
     if one wants to spin a methyl group by 30 degrees, the following
     command sequence may be used:

        DEFINE CARBON SELE selected-carbon-atom END
        IF ?NSEL .NE. 3 GOTO ERROR
        IF ?NSEL .NE. 1 GOTO ERROR

11) Selecting subsets of atoms by index.
      Atoms may be selected by index on a subselection.  For example,
      if one wants to analyze a set of interesting atoms, the sequence
      might be:

        DEFINE INTERESTING SELE interesting-atoms END
        SET N ?NSEL
        SET I 0
        LABEL LOOP
        INCREMENT I BY 1
        IF @I .LT. @N GOTO LOOP

12) Selection based on atom properties
     The token PROPerty <prop> : selects all atoms which have
     the specified property relative to a selected value.
     The allowed properties are: "1" and <keyname>

   "1"     - The active weighting array (WMAIN or WCOMP)
         (This old construct works only when properties are actually present)
   keyname - An array keyname (from the SCALar command syntax)
   The currently allowed keynames include:
 X        Y        Z        WMAIn    XCOMp    YCOMp    ZCOMp    WCOMp   
 DX       DY       DZ       ECONt    EPCOnt   MASS     CHARge   CONStrai
 XREF     YREF     ZREF     FBETa    MOVE     TYPE     IGNOre   ASPValue
 VDWSurfa ALPHa    EFFEct   RADIus   RSCAle   FDIM     FDCOns   FDEQ
 SCA1     SCA2     SCA3     SCA4     SCA5     SCA6     SCA7     SCA8
 SCA9     ZERO     ONE

13) Atom selection substitution parameters

During each invocation of the atom-selection, the following substitution
parameters are specified:

   'NSEL'    - Number of selected atoms from the most recent atom selection.
   'SELATOM' - Atom number of first selected atom
   'SELCHEM' - Chemical type of first selected atom
   'SELIRES' - Residue number of first selected atom
   'SELISEG' - Segment number of first selected atom
   'SELRESI' - Resid of first selected atom
   'SELRESN' - Residue type of first selected atom
   'SELSEGI' - Segid of first selected atom
   'SELTYPE' - Atom name of first selected atom

These may be used in any subsequent CHARMM command (NOT in the current command).
These definitions remain valid up to and including the next CHARMM command
that includes an atom selection.  For commands with a double atom selection
the variables are defined by the final atom selection.

Some examples of atom selections:

sele atom * * CA end    !will include all C alphas in the list.

sele .not. type H* end  !will include all atoms that are not hydrogens.

sele atom MAIN 1 * .around. 5.0 end
                        !will include all atoms that are within a sphere
                        of radius 5.0 around any atom of the residue
                        MAIN 1.

sele bynu 1 : 100 end   !will include atoms number 1 to 100.

sele resid 1 : 10 .and. segid. MAIN -
     .and. .not. ( type H .or. type N .or. type O ) end
                        !will include all the atoms of reside 1 to 10
                        in the segment MAIN except atoms H, N, and O.

sele bynu 1 .or. bynu 3 .or. bynu 5 .or. bynu 7 .or. bynu 8 -
     bynu 11 .or. bynu 13 .or. bynu 15 .or. segid SOLV end
                       !will include atoms number 1, 3, 5, 7, 8, 11, 13,
                        and 15, and the SOLV segment.

! to select side chain atoms in the polygen all atom parameter set
! where mb is the myoglobin protein 
sele segid mb .and. .not. ( type n .or. type ca .or. type c .or. - 
       type o .or. type oct* .or. type ha* .or. type hn .or. type ht* ) end 

sele prop abs charge .gt. 0.5 end
                ! select all atoms with charge > 0.5 or charge < -0.5

sele prop radius .gt. 3.0 end  ! select all large atoms (radius>3.0).

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