Library SectionU

SUBROUTINE UNITID

A specialist routine called when an asymmetric unit has been
found, to tidy the unit, its faces and edges.

Prerequisite calls:: Must be called from SYMUNI, after calls of TRYUNI have found a satisfactory unit, with NASYM faces in the array ASYM, edges in the array
EDGE and angles in the array ANG, all in /FUNIT/.
TRYUNI has also set MOP2 to point to the symmetry operator which transforms the typical reflection HT into their relative in the asymmetric unit.
Description:: Transforms the asymmetric unit as found back so that it contains
HT, writes out the equations of the final planes, and sets up the edges again.
Output:: Write the equations of the planes bounding the asymmetric unit to unit LPT.
Calls:: FCTOR GMEQ GMREV MESS PRIPLN ROTSYM SCALPR VECPRD
Called by:: SYMUNI
Common blocks used: /FUNIT/ to use NASYM ASYM EDGE /IOUNIT/ to use LPT /SCRAT/ to use all members

* UNITID by JCM 26 Sep 84 *

Classification:

Basic Crystallography . . . . . . . Setting Up

SUBROUTINE UNIVEC(X,U)

Replaces a vector by a parallel unit vector, and gives its length.

Arguments:

On entry X is a real 1x3 vector referred to the CCSL orthogonal axes
On exit X is replaced by a parallel unit vector

: U is set to the original length of X

Description:

If the length would be very small, X is not changed.

Notes:

Works in double precision

Called by:

ALRPOL ANGDIR BNDLST CALCPA FCHALC GETDC MAGDIR MAGDOM PFORMF SETDC SPHELI TRAN2K USYM CALQSF ANGLD3 MAG3D ARTILT OVERLA MG3DGL PALSQ SORASY

* UNIVEC 1 May 84 by JCM *

Classification:

Matrices and Vectors . . . . . . . Utility

SUBROUTINE UNUSYM

Undoes the transformsation of symmetry operators by pre- and
post-multiplying them by the inverse of the orientation matrix for a Fourier map.

Arguments:

On entry N=0 if no matrix U has in fact been read.

Description:

Each symmetry matrix R except the first is replaced by:

: U * R * (U)**-1

and each translation operator T by (U) * T
The routine also fills in the matrix PMAP(2,2), using the matrix
U expressed on the standard orthogonal axes. This matrix is then used in a "map to picture" conversion during plotting.

Notes:

If the original symmetry matrices are ever needed we can recover the transformations from the first element.

Calls:

GMEQ GMINV GMPRD

Called by:

FOURPL

Common blocks used: /NSYM/ to use NOPC /SYMDA/ to use SYM TRANS

* UNUSYM new by PJB June 2006 *

Classification:

Fourier Calculations . . . . . . . Setting Up

SUBROUTINE UPLOW(C)

Makes first letter of C upper case, and any subsequent letters
lower case.

Calls:: LENGT LETTER
Common blocks used: /CHARS/ to use LETUP LETLOW

* UPLOW by JCM 3 Aug 92 *

Classification:

CCSL Input/Output Routines . . . . . . . Utility

SUBROUTINE UPONE(CH,IS)

Puts character strings into all uppercase or all lower case
depending on ISYS

Arguments:

CH contains the string for conversion
If IS=1 converts to upper case

: IS=2 converts to lower case
IS=3 converts to upper or lower case depending on NSYSTM

All other values of IS convert CH to upper case

Calls:

LENGT

Called by:

ABSCOR ARRHED FILPRO INCREM INITIL LCOLPG LSYMPG NOPFIL PSFILE REFHDR GENREF GRAFIC POSOUT

Common blocks used: /CHARS/ to use LETUP LETLOW /GLOBAL/ to use NSYSTM

* UPONE modified by PJB 7-July-95 *

Classification:

CCSL Input/Output Routines . . . . . . . Utility

SUBROUTINE UPPER(C)

Replaces any lower case letters in C by upper case

Calls:: LENGT LETTER
Called by:: SPACE
Common blocks used: /CHARS/ to use LETUP

* UPPER by JCM 3 Aug 92 *

Classification:

CCSL Input/Output Routines . . . . . . . Utility

SUBROUTINE USYM(NONE)

Transforms all the symmetry operators by pre- and post-multiplying
them by U, the orientation matrix for a Fourier map.

Arguments:

On entry NONE=0 if no matrix U has in fact been read.

Prerequisite calls:

Fourier calculations should be set up by SETFOU; in particular the number of dimensions, NDIM, is needed.

Description:

Each symmetry matrix R except the first is replaced by:

: (U)**-1 * R * U

and each translation operator T by (U)**-1 * T
The routine also fills in the matrix PMAP(2,2), using the matrix
U expressed on the standard orthogonal axes. This matrix is then used in a "map to picture" conversion during plotting.

Notes:

If the original symmetry matrices are ever needed we can recover the transformations from the first element.

Calls:

ERRMES GMEQ GMPRD ORTHO SCALPR SINCOS TRANSQ TRINV3 UNIVEC VECPRD

Called by:

SETFOU FOURPL

Common blocks used: /CONTUR/ to use PMAP /IOUNIT/ to use LPT /MAPDA/ to use OUTLIM NDIM /NSYM/ to use NOPC /PLOMAP/ to use SCALMP /SCRAT/ to use all members /SYMDA/ to use SYM TRANS

* USYM corrected for double use of N by PJB Sept 2007 *

Classification:

Fourier Calculations . . . . . . . Setting Up

P. Jane Brown

Institut Laue Langevin,
Grenoble, FRANCE

SUBROUTINE UNITID

A specialist routine called when an asymmetric unit has been found, to tidy the unit, its faces and edges.

Prerequisite calls:

Description:

Output:

Calls:

Called by:

Common blocks used:

*** UNITID by JCM 26 Sep 84 ***

Classification:

SUBROUTINE UNIVEC(X,U)

Replaces a vector by a parallel unit vector, and gives its length.

Arguments:

Description:

Notes:

Called by:

*** UNIVEC 1 May 84 by JCM ***

Classification:

SUBROUTINE UNUSYM

Undoes the transformsation of symmetry operators by pre- and post-multiplying them by the inverse of the orientation matrix for a Fourier map.

Arguments:

Description:

Notes:

Calls:

Called by:

Common blocks used:

*** UNUSYM new by PJB June 2006 ***

Classification:

SUBROUTINE UPLOW(C)

Makes first letter of C upper case, and any subsequent letters lower case.

Calls:

Common blocks used:

*** UPLOW by JCM 3 Aug 92 ***

Classification:

SUBROUTINE UPONE(CH,IS)

Puts character strings into all uppercase or all lower case depending on ISYS

Arguments:

Calls:

Called by:

Common blocks used:

*** UPONE modified by PJB 7-July-95 ***

Classification:

SUBROUTINE UPPER(C)

Replaces any lower case letters in C by upper case

Calls:

Called by:

Common blocks used:

*** UPPER by JCM 3 Aug 92 ***

Classification:

SUBROUTINE USYM(NONE)

Transforms all the symmetry operators by pre- and post-multiplying them by U, the orientation matrix for a Fourier map.

Arguments:

Prerequisite calls:

Description:

Notes:

Calls:

Called by:

Common blocks used:

*** USYM corrected for double use of N by PJB Sept 2007 ***

Classification:

A specialist routine called when an asymmetric unit has been
found, to tidy the unit, its faces and edges.

* UNITID by JCM 26 Sep 84 *

* UNIVEC 1 May 84 by JCM *

Undoes the transformsation of symmetry operators by pre- and
post-multiplying them by the inverse of the orientation matrix for a Fourier map.

* UNUSYM new by PJB June 2006 *

Makes first letter of C upper case, and any subsequent letters
lower case.

* UPLOW by JCM 3 Aug 92 *

Puts character strings into all uppercase or all lower case
depending on ISYS

* UPONE modified by PJB 7-July-95 *

* UPPER by JCM 3 Aug 92 *

Transforms all the symmetry operators by pre- and post-multiplying
them by U, the orientation matrix for a Fourier map.

* USYM corrected for double use of N by PJB Sept 2007 *