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2.7 Search Tests

2.7.1 Numeric Tests

In QUEST3D a numeric test is composed using the NUMERIC sub-menu, accessed from the SEARCH menu. The sub-menu is shown below and it can be seen that 40 search keywords are available for the composition of numeric tests.

Ex. Suppose we wish to search for all steroids (class 51).

• Select NUMERIC from the SEARCH menu.

• The SEARCH menu is replaced by the NUMERIC sub-menu - see above.

  Please select either a sub-keyword (eg. *YEAR) or logical operator (eg. .EQ.)
  (Select TO-SEARCH to return to the SEARCH menu.)

• Select *CLASS

• Please select a logical operator (such as .EQ. or RANGE)
  (Select TO-SEARCH to return to the SEARCH menu.)

• Select .EQ.

• Please type value :

• Type 51 <R>

• Please select either a sub-keyword (eg. *YEAR) or logical operator (eg. .EQ.)
  (Select TO-SEARCH to return to the SEARCH menu.)

At this point the instruction document would contain:

T1  *CLASS  .EQ.  51

Basic QUEST Procedure

In QUEST the above test would be composed by simply typing:

T1  *CLAS  .EQ.  51

The syntax of a numeric test is:

Tn  *KEYWORD  .LO.  VALUE

where .LO. is one of the logical operators:

.EQ.

is equal to

.NE.

is not equal to

.GT.

is greater than

.GE.

is greater than or equal to

.LT.

is less than

.LE.

is less than or equal to

Specification of a range of values is also permitted:

• Tn *KEYWORD VALUE1 - VALUE2

2.7.2 Text Tests

In QUEST3D a text test is composed using the TEXT sub-menu, accessed from the SEARCH menu. The sub-menu is shown on below and it can be seen that 20 search keywords are available for the composition of text tests.

Ex.1 Suppose we wish to search for all entries corresponding to the author M.Nardelli.

• Select TEXT from the SEARCH menu.

• The SEARCH menu is replaced by the TEXT sub-menu - see above.

  Please select a TEXT item (Select TO-SEARCH to return to SEARCH menu.)

• Select *AUTHOR

• Enter TEXT for test 1 ==>
  (enclose in apostrophes (`) if trailing blanks are required)
  (Press <RETURN> to CANCEL this test)

• Type M.Nardelli <R>

• The text string `M.NARDELLI' appears in red against the keyword AUTHOR.

At this point the instruction document would contain:

T1  *AUTHOR  M.Nardelli

Ex.2 Suppose we wish to search for all entries corresponding to space group Pc.

• Select *SPACEGROUP

• Enter TEXT for test 2 ==> (enclose in apostrophes (`) if trailing blanks are required) (Press <RETURN> to CANCEL this test)

• Type `Pc ^' <R> where ^ is a blank

• The text string `PC ` appears in red against the keyword SPACEGROUP

  Please select a TEXT item (Select TO-SEARCH to return to SEARCH menu.)

At this point the instruction document would contain:

T2  *SPACEGROUP  `Pc `

Note that in this example we must use trailing blanks, otherwise hits would be registered not only for the space group Pc but also for Pcab, Pcnb, Pcm21, etc.

Basic QUEST Procedure

In QUEST the above tests would be composed by simply typing:

• T1  *AUTH  M.Nardelli

• T2  *SPAC  `Pc `

The syntax of a text test is:

Tn  *KEYWORD  string

or

Tn  *KEYWORD  `string'

2.7.3 Chemical Formula Tests

Graphics QUEST3D Procedure

In QUEST3D chemical formula tests are composed using the SEARCH menu shown below.

Ex.1 Find all entries for which the sum formula contains 6-8 osmium atoms.

• Select FORMULAE

• Do you wish to specify the formula of a single residue (rather than that
  summed over all residues) ? [Y]

• Type N <R>

• Please type an element or group symbol, followed by the number of occurrences
  required : (e.g. P  3 ; 7A  .Lt.  6 ; TR  .GE.  4 ; OS  8-10)
  (Press <RETURN> if you don't want this test)

• Type Os 6-8 <R>

At this point the instruction document would contain:

T1  *SUMFORM  OS  6-8

Ex.2 Find all entries for which a single residue contains 6-8 osmium atoms.

• Select FORMULAE

• Do you wish to specify the formula of a single residue (rather than that
  summed over all residues) ? [Y]

• Type Y <R>

• Please type an element or group symbol, followed by the number of occurrences
  required : (e.g. P  3 ; 7A  .Lt.  6 ; TR  .GE.  4 ; OS  8-10)
  (Press <RETURN> if you don't want this test)

• Type Os 6-8 <R>

• Are any other elements allowed to be present ? [Y]

• Type Y <R>

At this point the instruction document would contain:

T2  *RESIDUE  &  OS  6-8

Basic QUEST Procedure

In QUEST the above tests would be composed by simply typing:

• T1  *SUMF  Os  6-8

• T2  *RESI  &  Os  6-8

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Volume 1 Chapter 2 Search Tests Part 2.