The following sets of routines are available:
Read, Parse and Write LDM Data
Setting LDM Parameter Values
Getting LDM Parameter Values
Symmetry Handling Routines
Convenience and Supplementary LDM Routines
Monitor LDM Parameter Value Changes
Make Distortion Corrections to Coordinates
Save and Restore Refineable Parameter Values
Special Routines for Use with Laue Reflection Lists
Special Reciprocal Lattice to Detector Conversions
Handle Extended LDM Data
Routines are available to read lines of data from a file (accessing indirect file references if present) and to examine such lines for LDM data; if such data are found the data will be checked for validity and stored in the Laue Data Module. Any non-LDM data lines will be returned to the calling program for interpretation by that program and this LDM and other control or parameters data may be included in the file being read. Lines of data from other sources may also be interpreted using the parsing routine and indirect file references in such data may be handled if required. A routine is also available to write out the current LDM data to a file; this has a number of options ranging from only writing non-default data items to writing all data items for every pack and plate where relevant. There is also an option to write out only LDM parameter values which have been changed since a particular point in a program.
The following routines are available:
Read Line of Data from a File - LDM_READLINE
Handle Indirect File References in a String - LDM_READSTR
Parse Line Containing LDM Data - LDM_PARSE
Parse LDM Data with Additional Checking - LDM_CHK_PARSE
Parse and LDM Item - LDM_PARSEITEM
Write LDM Parameters Data - LDM_WRITE
Fortran call:
SUBROUTINE LDM_READLINE (IUN, KUN, INDIRECT, LINE, EOF, IERR)
Parameters:
IUN i (R) Logical unit number of file/stream being read.
KUN i (R) Start logical unit number for use with indirect files.
Unit nos. (up to MAXIND e.g. 20) in sequence will be
used but any already open will be skipped.
INDIRECT i (R/W) Current indirection level. MUST be set to 0 on first
call to read the file and subsequently must give the
previously returned value.You should ensure that the
program repeats calls to the routine until EOF is
returned as .TRUE. or INDIRECT is returned as 0
(otherwise files will be left open)
LINE c (W) Returns the next logical line with comments removed and
with all continuation lines included.
EOF l (W) .TRUE. End of file encountered on main input stream
(IUN)
.FALSE. No end of file on main input stream.
IERR i (W) Returned error flag = 0 OK
= 1 LINE too short, data truncated
= 2 Error opening indirect file
= 3 Maximum allowed level of
indirection exceeded
= 4 Insufficient Fortran units
available for opening indirect
files
= 5 Calling error (invalid INDIRECT
value)
For error flags > 1, all opened indirect files will be
closed
Notes: Allows for indirect reads from specified files up to MAXIND
levels (e.g. 20) in depth.
Conventions for comments & continuations similar to CCP4 parser
but only '!' introduces comments (and not '#')
If '@' not followed by a file name is found, then all
indirection is cancelled and the next line is read from
the main input stream.
Fortran call:
SUBROUTINE LDM_READSTR (LINE, KUN, INDIRECT, IFLAG, IERR)
Parameters:
LINE c (R/W) On input is the line to be decoded for indirect file
specification. The string should not contain comment or
continuation characters and, if an indirect file
specification is used, then it should only contain that
specification.
On output is the next line read from an
indirect file (or the original line if no indirection
found (or blank if the input line contained '@' only)).
KUN i (R) Start logical unit number for use with indirect files.
Unit nos. (up to MAXIND e.g. 20) in sequence will be
used but any already open will be skipped.
INDIRECT i (R/W) Current indirection level. MUST be set to 0 on first
call to read the file and subsequently must give the
previously returned value. You should ensure that the
program repeats calls to the routine until IFLAG or
INDIRECT are returned as 0 (otherwise files will be
left open).
IFLAG i (W) Flag = 0, if first call and string does not contain
indirect file specification. 'LINE' is
returned as input.
= 1, Line read from indirect file
=-1, End of indirect data reached
IERR i (W) Returned error flag = 0 OK
= 1 LINE too short, data truncated
= 2 Error opening indirect file
= 3 Maximum allowed level of
indirection exceeded
= 4 Insufficient Fortran units
available for opening indirect
files
= 5 Calling error (invalid INDIRECT
value)
For error flags > 1, all opened indirect files will be
closed
Notes: Allows for indirect reads from specified files up to MAXIND
levels (e.g. 20) in depth.
Conventions for comments & continuations similar to CCP4 parser
but only '!' introduces comments (and not '#')
If '@' not followed by a file name is found, then all
indirection is cancelled. A blank line will be returned
and IFLAG will be returned as 0 (see above)
Fortran call:
SUBROUTINE LDM_PARSE (LINE, IFLAG, BADTOK, ERRSTR)
Parameters:
LINE c (R) Character string containing line to be parsed
(Assume comments & continuations already removed)
IFLAG i (W) Return flag = 0, Laue module data found & OK
= 1, Not Laue module data
= 2, No non-blank tokens
< 0, Laue module data but error(s)
=-1, Invalid or inappropriate pack
specification
=-2, Invalid or inappropriate plate
specification
=-3, Syntax error in pack/plate
specification
=-4, Invalid code/string value or syntax
error
=-5, Invalid value - must be >=0.0 (>=0)
=-6, Invalid value - must be >0.0 (>0)
=-7, Other out of range value
=-8, Non-LDM data mixed with LDM data
(Possibly miss-spelt keyword)
-100, Coding error in LDM routines,
information supposedly already
checked is found later to be invalid!
BADTOK c (W) Returns the token string for an invalid token
ERRSTR c (W) Error string (max 80 chars) if IFLAG<0
Fortran call:
SUBROUTINE LDM_CHK_PARSE (LINE, PGM_CHK, IFLAG, BADTOK, ERRSTR)
Parameters:
LINE c (R) Character string containing line to be parsed
(Assume comments & continuations already removed)
PGM_CHK s (R) Subroutine to make additional check on LDM parameters
to restrict updates (or return other information to
calling program about the parameters found via common
blocks)
The call will be as follows: CALL PGM_CHK (KEYWORD, OK)
KEYWORD (R) CHARACTER*(*) variable holding the full
name of the LDM parameter or extended
LDM parameter.
OK (W) Logical flag; return .TRUE. if parameter
may be updated or .FALSE. if it may not.
IFLAG i (W) Return flag = 0, Laue module data found & OK
= 1, Not Laue module data
= 2, No non-blank tokens
< 0, Laue module data but error(s)
=-1, Invalid or inappropriate pack
specification
=-2, Invalid or inappropriate plate
specification
=-3, Syntax error in pack/plate
specification
=-4, Invalid code/string value or
syntax error
=-5, Invalid value - must be >=0.0 (>=0)
=-6, Invalid value - must be >0.0 (>0)
=-7, Other out of range value
=-8, Non-LDM data mixed with LDM data
(Possibly miss-spelt keyword)
-100, Coding error in LDM routines,
information supposedly already
checked is found later to be invalid!
BADTOK c (W) Returns the token string for an invalid token
ERRSTR c (W) Error string (max 80 chars) if IFLAG<0
Fortran call:
SUBROUTINE LDM_PARSEITEM (STR, KEYWORD, IPACK, IPLATE,
+ KTYP, IERR)
Parameters:
STR c (R) String containing the keyword string to be examined
KEYWORD c (W) Returns the full keyword name if the string is an LDM
parameter (up to 20 characters in length)
IPACK i (W) Returns pack specification for an LDM parameter if
allowed and if present
IPLATE i (W) Returns plate specification for an LDM parameter if
allowed and if present
KTYP i (W) For LDM parameter returns 0 if global parameter
1 if pack parameter
2 if plate parameter
IERR i (W) Error flag = 0 OK, LDM parameter & correct syntax
= 1 Non-LDM parameter
=-1 Pack specified when none allowed
=-2 Plate specified when none allowed
=-3 Syntax error in pack/plate
specification
Fortran call:
SUBROUTINE LDM_WRITE (IUNOUT, IOPTYP)
Parameters:
IUNOUT i (R) Unit number for output (if <0 then terminal output is
required on unit -IUNOUT)
IOPTYP i (R) Type of output = 1 minimum, do not o/p parameters with
default values
= 2 standard output (selected parameters
with default values will be included)
= 3 full (all parameters will be included)
= 4 all individual values given for
plate/pack parameters.
< 0 write changed parameter values since
last reset of flag for channel
-IOPTYP (1-16) (see LDM_CH_RESET)
The data in the Laue data module must only be accessed via a set of supplied routines to make its use independent of the actual way the data are held. There is a set of routines available for setting the parameter values. Each LDM parameter has its own routine which should be used where efficient access is required. There is also a general routine to set a parameter value by giving the keyword and a value string. For parameters with real values there is also the following distinction made. When a value is set by the explicit routine, then subsequent o/p will be done with the default number of decimal places for that parameter; when set via the keyword and string values the subsequent o/p will use the same number of decimal places as the given string. This is intended so that any unrefined values can basically be output as they were originally input in order to clarify the parameters file.
The following routines are available:
General Routine to Set LDM Parameter Value - LDM_SET
Reset Default LDM Parameter Value(s) - LDM_RESET
Individual Routines to Set LDM Parameter Values - LDM_SET_...
Fortran call:
SUBROUTINE LDM_SET (KEYWORD, IPACK, IPLATE, VALSTR,
+ IERR, ERRSTR)
Parameters:
KEYWORD c (R) Full keyword string (upper case)
IPACK i (R) Pack number or 0=all packs
(if relevant for the parameter)
IPLATE i (R) Plate number or 0=all plates
(if relevant for the parameter)
VALSTR c (R) The string containing the parameter value
IERR i (W) Error flag = 0 OK
=-1 Invalid pack specification
=-2 Invalid plate specification
=-3 Invalid LDM keyword
=-4 Invalid polynomial coefficient no.
=-4 Memory allocation error
= 1 Invalid code/string or syntax error in
number
= 2 Invalid value - must be >=0.0 (>=0)
= 3 Invalid value - must be >0.0 (>0)
= 4 Invalid value - must be <=0.0 (<=0)
= 5 Invalid value - must be <0.0 (<0)
= 6 Other out of range number
= 7 Invalid value for extended LDM keyword
ERRSTR c (W) Returns string for error message (max. 80 chars)
Fortran call:
SUBROUTINE LDM_RESET (KEYWORD, IPACK, IPLATE, IERR, ERRSTR)
Parameters:
KEYWORD c (R) Full keyword string (upper case) or blank to reset all
LDM parameters.
IPACK i (R) Pack number or 0=all packs
(if relevant for the parameter)
IPLATE i (R) Plate number or 0=all plates
(if relevant for the parameter)
IERR i (W) Error flag = 0 OK
=-1 Invalid pack specification
=-2 Invalid plate specification
=-3 Invalid LDM keyword
ERRSTR c (W) Returns string for error message (max. 80 chars)
As there are a large number of routines involved and as these routines
have very similar parameters, a general description of the parameters
is given here and only the list of parameters is given with each
individual subroutine.
General description of parameters for 'set' routines:
KEYWORD c (R) Full keyword string (upper case) (blank = all
parameters for LDM_RESET)
VALUE r (R) The real parameter value to be set
IVAL i (R) The integer parameter value to be set
VALSTR c (R) A string containing the parameter value
SVAL() r (R) Values of the polynomial coefficients for Spatial
distortion polynomial parameters; for single
coefficient put value in first element of the array.
(if ICOEFF.EQ.0) dimension to at least LDM_MAXSPD)
IPACK i (R) Pack number or 0=all packs
(if relevant for the parameter)
IPLATE i (R) Plate number or 0=all plates
(if relevant for the parameter)
ICOEFF i (R) Coefficient no. if > 0, 0=all coefficients (Spatial
distortion polynomial parameters)
IERR i (W) Error flag = 0 OK
=-1 Invalid pack specification
=-2 Invalid plate specification
=-3 Invalid LDM keyword
=-4 Invalid polynomial coefficient no.
= 1 Invalid code/string or syntax error in
number
= 2 Invalid value - must be >=0.0 (>=0)
= 3 Invalid value - must be >0.0 (>0)
= 4 Invalid value - must be <=0.0 (<=0)
= 5 Invalid value - must be <0.0 (<0)
= 6 Other out of range number
ERRSTR c (W) Returns string for error message if IERR is
non-zero (max. 80 chars)
Routines:
CRYStal SUBROUTINE LDM_SET_CRYST (VALSTR, IERR, ERRSTR)
TITLe SUBROUTINE LDM_SET_TITLE (VALSTR, IERR, ERRSTR)
SYSTem SUBROUTINE LDM_SET_SYST (VALSTR, IVAL, IERR, ERRSTR)
LATTice SUBROUTINE LDM_SET_LATT (VALSTR, IVAL, IERR, ERRSTR)
SYMMetry SUBROUTINE LDM_SET_SYMM (VALSTR, IERR, ERRSTR)
BEAM_axis SUBROUTINE LDM_SET_BEAM (VALSTR, IVAL, IERR, ERRSTR)
ROTAtion_axis SUBROUTINE LDM_SET_ROT (VALSTR, IVAL, IERR, ERRSTR)
IMAGE_Type SUBROUTINE LDM_SET_IMTYP (VALSTR, IVAL, IERR, ERRSTR)
IMAGE_Data SUBROUTINE LDM_SET_IMDAT (VALSTR, IVAL, IERR, ERRSTR)
DGEOm SUBROUTINE LDM_SET_DGEOM (VALSTR, IVAL, IERR, ERRSTR)
AXORd SUBROUTINE LDM_SET_AXORD (VALSTR, IERR, ERRSTR)
FIDType SUBROUTINE LDM_SET_FIDT (VALSTR, IVAL, IERR, ERRSTR)
FIDX1 SUBROUTINE LDM_SET_FIDX1 (VALUE, IERR, ERRSTR)
FIDY1 SUBROUTINE LDM_SET_FIDY1 (VALUE, IERR, ERRSTR)
FIDX2 SUBROUTINE LDM_SET_FIDX2 (VALUE, IERR, ERRSTR)
FIDY2 SUBROUTINE LDM_SET_FIDY2 (VALUE, IERR, ERRSTR)
FIDX3 SUBROUTINE LDM_SET_FIDX3 (VALUE, IERR, ERRSTR)
FIDY3 SUBROUTINE LDM_SET_FIDY3 (VALUE, IERR, ERRSTR)
NXRAst SUBROUTINE LDM_SET_NXRAS (IVAL, IERR, ERRSTR)
NYRAst SUBROUTINE LDM_SET_NYRAS (IVAL, IERR, ERRSTR)
RASTer_size SUBROUTINE LDM_SET_RAST (VALUE, IERR, ERRSTR)
RMIN SUBROUTINE LDM_SET_RMIN (VALUE, IERR, ERRSTR)
RMAX SUBROUTINE LDM_SET_RMAX (VALUE, IERR, ERRSTR)
XLOW SUBROUTINE LDM_SET_XLOW (VALUE, IERR, ERRSTR)
XHIGh SUBROUTINE LDM_SET_XHIGH (VALUE, IERR, ERRSTR)
YLOW SUBROUTINE LDM_SET_YLOW (VALUE, IERR, ERRSTR)
YHIGh SUBROUTINE LDM_SET_YHIGH (VALUE, IERR, ERRSTR)
DISTortion_type SUBROUTINE LDM_SET_DSTOR (VALSTR, IVAL, IERR, ERRSTR)
FTHResh SUBROUTINE LDM_SET_FTHR (VALUE, IERR, ERRSTR)
FIDBox SUBROUTINE LDM_SET_FBOX (VALUE, IERR, ERRSTR)
STHResh SUBROUTINE LDM_SET_STHR (VALUE, IERR, ERRSTR)
OVERload_pixel SUBROUTINE LDM_SET_OVPIX (IVAL, IERR, ERRSTR)
NUMPack SUBROUTINE LDM_SET_NUMP (IVAL, IERR, ERRSTR)
NPLAtes SUBROUTINE LDM_SET_NPLAT (IVAL, IERR, ERRSTR)
TEMPlate SUBROUTINE LDM_SET_TEMPL (VALSTR, IERR, ERRSTR)
SPOT_Epsilon SUBROUTINE LDM_SET_EPS (VALUE, IERR, ERRSTR)
DTILt SUBROUTINE LDM_SET_DTILT (VALUE, IERR, ERRSTR)
N1OD SUBROUTINE LDM_SET_N1OD (IVAL, IERR, ERRSTR)
G1OD SUBROUTINE LDM_SET_G1OD (VALUE, IERR, ERRSTR)
BASEod SUBROUTINE LDM_SET_BASE (VALUE, IERR, ERRSTR)
NONLinearity SUBROUTINE LDM_SET_NONL (VALUE, IERR, ERRSTR)
DSPIn SUBROUTINE LDM_SET_DSPIN (VALUE, IERR, ERRSTR)
SPINdle SUBROUTINE LDM_SET_SPIN (IPACK, VALUE, IERR, ERRSTR)
PACK_id SUBROUTINE LDM_SET_PID (IPACK, IVAL, IERR, ERRSTR)
KEYPlate SUBROUTINE LDM_SET_KEYP (IPACK, IVAL, IERR, ERRSTR)
FILEname SUBROUTINE LDM_SET_FNAME (IPACK, IPLATE, VALSTR,
+ IERR, ERRSTR)
X_CEN_f SUBROUTINE LDM_SET_XCENF (IPACK, IPLATE, VALUE,
+ IERR, ERRSTR)
Y_CEN_f SUBROUTINE LDM_SET_YCENF (IPACK, IPLATE, VALUE,
+ IERR, ERRSTR)
SPACing SUBROUTINE LDM_SET_SPAC (IPACK, IPLATE, VALUE,
+ IERR, ERRSTR)
A SUBROUTINE LDM_SET_A (VALUE, IERR, ERRSTR)
B SUBROUTINE LDM_SET_B (VALUE, IERR, ERRSTR)
C SUBROUTINE LDM_SET_C (VALUE, IERR, ERRSTR)
ALPHA SUBROUTINE LDM_SET_ALPHA (VALUE, IERR, ERRSTR)
BETA SUBROUTINE LDM_SET_BETA (VALUE, IERR, ERRSTR)
GAMMA SUBROUTINE LDM_SET_GAMMA (VALUE, IERR, ERRSTR)
LMIN SUBROUTINE LDM_SET_LMIN (IPACK, VALUE, IERR, ERRSTR)
LMAX SUBROUTINE LDM_SET_LMAX (IPACK, VALUE, IERR, ERRSTR)
DMIN SUBROUTINE LDM_SET_DMIN (IPACK, VALUE, IERR, ERRSTR)
PHIX SUBROUTINE LDM_SET_PHIX (IPACK, VALUE, IERR, ERRSTR)
PHIY SUBROUTINE LDM_SET_PHIY (IPACK, VALUE, IERR, ERRSTR)
PHIZ SUBROUTINE LDM_SET_PHIZ (IPACK, VALUE, IERR, ERRSTR)
CTOF SUBROUTINE LDM_SET_CTOF (IPACK, IPLATE, VALUE,
+ IERR, ERRSTR)
Y_SCale SUBROUTINE LDM_SET_YSCAL (IPACK, IPLATE, VALUE,
+ IERR, ERRSTR)
SPOT_Length SUBROUTINE LDM_SET_SPOTL (IPACK, IPLATE, VALUE,
+ IERR, ERRSTR)
SPOT_Width SUBROUTINE LDM_SET_SPOTW (IPACK, IPLATE, VALUE,
+ IERR, ERRSTR)
SPOT_Factor SUBROUTINE LDM_SET_SPOTF (IPACK, IPLATE, VALUE,
+ IERR, ERRSTR)
SPOT_Border SUBROUTINE LDM_SET_SPOTB (IPACK, IPLATE, VALUE,
+ IERR, ERRSTR)
SPOT_Delta SUBROUTINE LDM_SET_SPOTD (IPACK, IPLATE, VALUE,
+ IERR, ERRSTR)
X_C SUBROUTINE LDM_SET_XC (IPACK, IPLATE, VALUE,
+ IERR, ERRSTR)
Y_C SUBROUTINE LDM_SET_YC (IPACK, IPLATE, VALUE,
+ IERR, ERRSTR)
W_C SUBROUTINE LDM_SET_WC (IPACK, IPLATE, VALUE,
+ IERR, ERRSTR)
TWISt SUBROUTINE LDM_SET_TWIST (IPACK, IPLATE, VALUE,
+ IERR, ERRSTR)
TILT SUBROUTINE LDM_SET_TILT (IPACK, IPLATE, VALUE,
+ IERR, ERRSTR)
BULGe SUBROUTINE LDM_SET_BULGE (IPACK, IPLATE, VALUE,
+ IERR, ERRSTR)
ROFF SUBROUTINE LDM_SET_ROFF (IPACK, IPLATE, VALUE,
+ IERR, ERRSTR)
TOFF SUBROUTINE LDM_SET_TOFF (IPACK, IPLATE, VALUE,
+ IERR, ERRSTR)
SPDXY SUBROUTINE LDM_SET_SPDXY (IPACK, IPLATE, VALUE,
+ IERR, ERRSTR)
SPDX_N SUBROUTINE LDM_SET_SPDXN (IPACK, IPLATE, IVAL,
+ IERR, ERRSTR)
SPDX_MIn SUBROUTINE LDM_SET_SXMIN (IPACK, IPLATE, VALUE,
+ IERR, ERRSTR)
SPDX_MAx SUBROUTINE LDM_SET_SXMAX (IPACK, IPLATE, VALUE,
+ IERR, ERRSTR)
SPDX1, SPDX2... SUBROUTINE LDM_SET_SPDX (ICOEFF, IPACK, IPLATE,
+ SVAL, IERR, ERRSTR)
SPDY_N SUBROUTINE LDM_SET_SPDYN (IPACK, IPLATE, IVAL,
+ IERR, ERRSTR)
SPDY_MIn SUBROUTINE LDM_SET_SYMIN (IPACK, IPLATE, VALUE,
+ IERR, ERRSTR)
SPDY_MAx SUBROUTINE LDM_SET_SYMAX (IPACK, IPLATE, VALUE,
+ IERR, ERRSTR)
SPDY1, SPDY2... SUBROUTINE LDM_SET_SPDY (ICOEFF, IPACK, IPLATE,
+ SVAL, IERR, ERRSTR)
RFL SUBROUTINE LDM_SET_RFL (IPACK, IPLATE, IVAL,
+ IERR, ERRSTR)
.
The data in the Laue data module must only be accessed via a set of supplied routines to make its use independent of the actual way the data values are stored internally. Each LDM parameter has its own routine which should be used where efficient access is required. There is also a general routine to retrieve a parameter value for a given LDM keyword string
The following routines are available:
General Routine to Get LDM Parameter Value - LDM_GET
Individual Routines to Get LDM Parameter Values - LDM_GET_...
Routine to Get All SPD... Parameter Values - LDM_SPDXY
Fortran call:
SUBROUTINE LDM_GET (KEYWORD, IPACK, IPLATE, VALSTR, VALUE, ND,
+ IVAL, IFLAG, ITYP, IERR, ERRSTR)
Parameters:
KEYWORD c (R) Full keyword string (upper case)
Note: All LDM keywords valid excepy SYMMETRY.
The symmetry data may only be returned
via the specific LDM_GET_SYMM routine.
For AXORD only the string is returned and
not IORD or ISWAP
IPACK i (R) Pack number (explicit) if relevant for the parameter
IPLATE i (R) Plate number (explicit) if relevant for the parameter
VALSTR i (W) The value returned as a string (max 120 chars)
VALUE r (W) The parameter value as a real number for 'real number'
parameters.
ND i (W) The number of decimal places to be printed for 'real
number' parameters (-ve for E format)
IVAL i (W) The parameter value as an integer for integer parameters
IFLAG i (W) The status of the parameter value =-1 undefined
= 0 default
= 1 set explicitly
= 2 set globally
ITYP i (W) = 0 string value returned
= 1 string value and integer code
= 2 integer value (string also returned)
= 3 real value (string also returned)
= 4 LDM extended integer parameter
= 5 LDM extended float parameter
= 6 LDM extended single token string parameter
= 7 LDM extended multiple token string parameter
= 8 LDM extended variable array parameter
IERR i (W) Error flag = 0 OK
= 1 Invalid keyword
= -1 Invalid pack number
= -2 Invalid plate number
= -3 Invalid polynomial coefficient number
= -4 Any error from extended LDM keyword
ERRSTR c (W) Returns string for error message (max. 80 chars)
Note: for an extended LDM parameter, only the first integer or
real value will be returned for any parameter which has
more than one value. Also the value string length of
120 may not be adequate in all cases. Special purpose
routines should be written to get values for such
parameters (or use KDMF_GETVALUE calls directly)
As there are a large number of routines involved and as these routines
have very similar parameters, a general description of the parameters
is given here and only the list of parameters is given with each
individual subroutine.
General description of parameters for 'get' routines:
KEYWORD c (R) Full keyword string (upper case) without any
pack/plate specification.
IPACK i (R) Pack number (explicit) if relevant for the parameter
IPLATE i (R) Plate number (explicit) if relevant for the parameter
ICOEFF i (R) Coefficient no. if > 0, 0=all coefficients (for
spatial distortion polynomial parameters only)
VALSTR c (W) The value returned as a string (max 120 chars)
VALUE r (W) The parameter value as a real number for
'real number' parameters.
ND i (W) The number of decimal places to be printed for 'real
number' parameters (-ve for E format). This may be
the default for the parameter or may be derived
from the value string used to set the parameter value
(see the LDM parameter value setting routines)
IVAL i (W) The parameter value as an integer for integer
parameters
SVAL() r (W) Returns polynomial coefficients (for the spatial
parameters only).
(if ICOEFF.GT.0 value is returned in SVAL(1))
(if ICOEFF.EQ.0 dimension to at least LDM_MAXSPD)
IFLAG i (W) The status of the parameter value =-1 undefined
= 0 default
= 1 set explicitly
= 2 set globally
ITYP i (W) = 0 string value returned
= 1 string value and integer code
= 2 integer value (string also returned)
= 3 real value (string also returned)
IERR i (W) Error flag = 0 OK
= 1 Invalid keyword
= -1 Invalid pack number
= -2 Invalid plate number
= -3 Invalid polynomial coefficient number
ERRSTR c (W) Returns string for error message (max. 80 chars)
Routines:
CRYStal SUBROUTINE LDM_GET_CRYST (VALSTR, IFLAG)
TITLe SUBROUTINE LDM_GET_TITLE (VALSTR, IFLAG)
SYSTem SUBROUTINE LDM_GET_SYST (VALSTR, IVAL, IFLAG)
LATTice SUBROUTINE LDM_GET_LATT (VALSTR, IVAL, IFLAG)
SYMMetry SUBROUTINE LDM_GET_SYMM (NSPG, SPGNAME, PGNAME,
+ NSYMMP, NSYMM, RSM, RSMT, IFLAG)
(see separate section on Symmetry Handling Routines)
BEAM_axis SUBROUTINE LDM_GET_BEAM (VALSTR, IVAL, IFLAG)
ROTAtion_axis SUBROUTINE LDM_GET_ROT (VALSTR, IVAL, IFLAG)
IMAGE_Type SUBROUTINE LDM_GET_IMTYP (VALSTR, IVAL, IFLAG)
IMAGE_Data SUBROUTINE LDM_GET_IMDAT (VALSTR, IVAL, IFLAG)
DGEOm SUBROUTINE LDM_GET_DGEOM (VALSTR, IVAL, IFLAG)
AXORd SUBROUTINE LDM_GET_AXORD (VALSTR, IORD, ISWAP, IFLAG)
FIDType SUBROUTINE LDM_GET_FIDT (VALSTR, IVAL, IFLAG)
FIDX1 SUBROUTINE LDM_GET_FIDX1 (VALUE, IFLAG, ND)
FIDY1 SUBROUTINE LDM_GET_FIDY1 (VALUE, IFLAG, ND)
FIDX2 SUBROUTINE LDM_GET_FIDX2 (VALUE, IFLAG, ND)
FIDY2 SUBROUTINE LDM_GET_FIDY2 (VALUE, IFLAG, ND)
FIDX3 SUBROUTINE LDM_GET_FIDX3 (VALUE, IFLAG, ND)
FIDY3 SUBROUTINE LDM_GET_FIDY3 (VALUE, IFLAG, ND)
NXRAst SUBROUTINE LDM_GET_NXRAS (IVAL, IFLAG)
NYRAst SUBROUTINE LDM_GET_NYRAS (IVAL, IFLAG)
RASTer_size SUBROUTINE LDM_GET_RAST (VALUE, IFLAG, ND)
RMIN SUBROUTINE LDM_GET_RMIN (VALUE, IFLAG, ND)
RMAX SUBROUTINE LDM_GET_RMAX (VALUE, IFLAG, ND)
XLOW SUBROUTINE LDM_GET_XLOW (VALUE, IFLAG, ND)
XHIGh SUBROUTINE LDM_GET_XHIGH (VALUE, IFLAG, ND)
YLOW SUBROUTINE LDM_GET_YLOW (VALUE, IFLAG, ND)
YHIGh SUBROUTINE LDM_GET_YHIGH (VALUE, IFLAG, ND)
DISTortion_type SUBROUTINE LDM_GET_DSTOR (VALSTR, IVAL, IFLAG)
FTHResh SUBROUTINE LDM_GET_FTHR (VALUE, IFLAG, ND)
FIDBox SUBROUTINE LDM_GET_FBOX (VALUE, IFLAG, ND)
STHResh SUBROUTINE LDM_GET_STHR (VALUE, IFLAG, ND)
OVERload_pixel SUBROUTINE LDM_GET_OVPIX (IVAL, IFLAG)
NUMPack SUBROUTINE LDM_GET_NUMP (IVAL, IFLAG)
NPLAtes SUBROUTINE LDM_GET_NPLAT (IVAL, IFLAG)
TEMPlate SUBROUTINE LDM_GET_TEMPL (VALSTR, IFLAG)
SPOT_Epsilon SUBROUTINE LDM_GET_EPS (VALUE, IFLAG, ND)
DTILt SUBROUTINE LDM_GET_DTILT (VALUE, IFLAG, ND)
N1OD SUBROUTINE LDM_GET_N1OD (IVAL, IFLAG)
G1OD SUBROUTINE LDM_GET_G1OD (VALUE, IFLAG, ND)
BASEod SUBROUTINE LDM_GET_BASE (VALUE, IFLAG, ND)
NONLinearity SUBROUTINE LDM_GET_NONL (VALUE, IFLAG, ND)
DSPIn SUBROUTINE LDM_GET_DSPIN (VALUE, IFLAG, ND)
SPINdle SUBROUTINE LDM_GET_SPIN (IPACK, VALUE, IFLAG, ND,
+ IERR, ERRSTR)
PACK_id SUBROUTINE LDM_GET_PID (IPACK, IVAL, IFLAG,
+ IERR, ERRSTR)
KEYPlate SUBROUTINE LDM_GET_KEYP (IPACK, IVAL, IFLAG,
+ IERR, ERRSTR)
FILEname SUBROUTINE LDM_GET_FNAME (IPACK, IPLATE, VALSTR, IFLAG,
+ IERR, ERRSTR)
X_CEN_f SUBROUTINE LDM_GET_XCENF (IPACK, IPLATE, VALUE, IFLAG,
+ ND, IERR, ERRSTR)
Y_CEN_f SUBROUTINE LDM_GET_YCENF (IPACK, IPLATE, VALUE, IFLAG,
+ ND, IERR, ERRSTR)
SPACing SUBROUTINE LDM_GET_SPAC (IPACK, IPLATE, VALUE, IFLAG,
+ ND, IERR, ERRSTR)
A SUBROUTINE LDM_GET_A (VALUE, IFLAG, ND)
B SUBROUTINE LDM_GET_B (VALUE, IFLAG, ND)
C SUBROUTINE LDM_GET_C (VALUE, IFLAG, ND)
ALPHa SUBROUTINE LDM_GET_ALPHA (VALUE, IFLAG, ND)
BETA SUBROUTINE LDM_GET_BETA (VALUE, IFLAG, ND)
GAMMa SUBROUTINE LDM_GET_GAMMA (VALUE, IFLAG, ND)
LMIN SUBROUTINE LDM_GET_LMIN (IPACK, VALUE, IFLAG, ND,
+ IERR, ERRSTR)
LMAX SUBROUTINE LDM_GET_LMAX (IPACK, VALUE, IFLAG, ND,
+ IERR, ERRSTR)
DMIN SUBROUTINE LDM_GET_DMIN (IPACK, VALUE, IFLAG, ND,
+ IERR, ERRSTR)
PHIX SUBROUTINE LDM_GET_PHIX (IPACK, VALUE, IFLAG, ND,
+ IERR, ERRSTR)
PHIY SUBROUTINE LDM_GET_PHIY (IPACK, VALUE, IFLAG, ND,
+ IERR, ERRSTR)
PHIZ SUBROUTINE LDM_GET_PHIZ (IPACK, VALUE, IFLAG, ND,
+ IERR, ERRSTR)
CTOF SUBROUTINE LDM_GET_CTOF (IPACK, IPLATE, VALUE, IFLAG,
+ND, IERR, ERRSTR)
Y_SCale SUBROUTINE LDM_GET_YSCAL (IPACK, IPLATE, VALUE, IFLAG,
+ ND, IERR, ERRSTR)
SPOT_Length SUBROUTINE LDM_GET_SPOTL (IPACK, IPLATE, VALUE, IFLAG,
+ ND, IERR, ERRSTR)
SPOT_Width SUBROUTINE LDM_GET_SPOTW (IPACK, IPLATE, VALUE, IFLAG,
+ ND, IERR, ERRSTR)
SPOT_Factor SUBROUTINE LDM_GET_SPOTF (IPACK, IPLATE, VALUE, IFLAG,
+ ND, IERR, ERRSTR)
SPOT_Border SUBROUTINE LDM_GET_SPOTB (IPACK, IPLATE, VALUE, IFLAG,
+ ND, IERR, ERRSTR)
SPOT_Delta SUBROUTINE LDM_GET_SPOTD (IPACK, IPLATE, VALUE, IFLAG,
+ ND, IERR, ERRSTR)
X_C SUBROUTINE LDM_GET_XC (IPACK, IPLATE, VALUE, IFLAG,
+ ND, IERR, ERRSTR)
Y_C SUBROUTINE LDM_GET_YC (IPACK, IPLATE, VALUE, IFLAG,
+ ND, IERR, ERRSTR)
W_C SUBROUTINE LDM_GET_WC (IPACK, IPLATE, VALUE, IFLAG,
+ ND, IERR, ERRSTR)
TWISt SUBROUTINE LDM_GET_TWIST (IPACK, IPLATE, VALUE, IFLAG,
+ ND, IERR, ERRSTR)
TILT SUBROUTINE LDM_GET_TILT (IPACK, IPLATE, VALUE, IFLAG,
+ ND, IERR, ERRSTR)
BULGe SUBROUTINE LDM_GET_BULGE (IPACK, IPLATE, VALUE, IFLAG,
+ ND, IERR, ERRSTR)
ROFF SUBROUTINE LDM_GET_ROFF (IPACK, IPLATE, VALUE, IFLAG,
+ ND, IERR, ERRSTR)
TOFF SUBROUTINE LDM_GET_TOFF (IPACK, IPLATE, VALUE, IFLAG,
+ ND, IERR, ERRSTR)
SPDXY SUBROUTINE LDM_GET_SPDXY (IPACK, IPLATE, VALUE, IFLAG,
+ ND, IERR, ERRSTR)
SPDX_N SUBROUTINE LDM_GET_SPDXN (IPACK, IPLATE, IVAL, IFLAG,
+ IERR, ERRSTR)
SPDX_MIn SUBROUTINE LDM_GET_SXMIN (IPACK, IPLATE, VALUE, IFLAG,
+ ND, IERR, ERRSTR)
SPDX_MAx SUBROUTINE LDM_GET_SXMAX (IPACK, IPLATE, VALUE, IFLAG,
+ ND, IERR, ERRSTR)
SPDX1, SPDX2... SUBROUTINE LDM_GET_SPDX (ICOEFF, IPACK, IPLATE, SVAL,
+ IFLAG, ND, IERR, ERRSTR)
SPDY_N SUBROUTINE LDM_GET_SPDYN (IPACK, IPLATE, IVAL, IFLAG,
+ IERR, ERRSTR)
SPDY_MIn SUBROUTINE LDM_GET_SYMIN (IPACK, IPLATE, VALUE, IFLAG,
+ ND, IERR, ERRSTR)
SPDY_MAx SUBROUTINE LDM_GET_SYMAX (IPACK, IPLATE, VALUE, IFLAG,
+ ND, IERR, ERRSTR)
SPDY1, SPDY2... SUBROUTINE LDM_GET_SPDY (ICOEFF, IPACK, IPLATE, SVAL,
+ IFLAG, ND, IERR, ERRSTR)
RFL SUBROUTINE LDM_GET_RFL (IPACK, IPLATE, IVAL, IFLAG,
+ IERR, ERRSTR)
.
Fortran call:
SUBROUTINE LDM_SPDXY (IPACK, IPLATE, SPD_XY,
+ NSPDX, SPDX_MIN, SPDX_MAX, SXVAL,
+ NSPDY, SPDY_MIN, SPDY_MAX, SYVAL,
+ MAXDIM, IERR, ERRSTR)
Parameters:
IPACK i (R) Pack number (explicit)
IPLATE i (R) Plate number (explicit)
SPD_XY r (W) Returns spdxy correction factor
NSPDX i (W) Returns polynomial order SPDX_N
SPDX_MIN r (W) Returns lower x chebyshev polynomial bound
SPDX_MAX r (W) Returns upper x chebyshev polynomial bound
SXVAL() r (W) Returns polynomial coefficients for x (see MAXDIM)
NSPDY i (W) Returns polynomial order SPDY_N
SPDY_MIN r (W) Returns lower y chebyshev polynomial bound
SPDY_MAX r (W) Returns upper y chebyshev polynomial bound
SYVAL() r (W) Returns polynomial coefficients for y (see MAXDIM)
MAXDIM i (R) Maximum dimension of SXVAL, SYVAL arrays (Note: only
MAXDIM coefficients will be returned if this is less
than the LDM limit which may be found using the
LDM_SPDMAX function.
IERR i (W) Error flag = 0 OK
=-1 Invalid pack number
=-2 Invalid plate number
ERRSTR c (W) Error string if error found
A special set of routines are required to retrieve symmetry information as the symmetry parameter data is more complex than for the other LDM parameters. Routines are also available to determine systematic absences, list symmetry operators and to set up the information to enable reflections to be assigned to a standard assymetric unit using CCP4 routines.
The following routines are available:
Get Full Symmetry Data - LDM_GET_SYMM
Get Basic Space Group Details - LDM_GET_SPGRP
Get Number of Symmetry Operators - LDM_GET_NSYM
Check for Systematic Absence - LDM_SYSABS
Get Systematic Absence Based on H, K - LDM_SYSAHK
List Symmetry Data - LDM_SYMM_LIST
Prepare to Convert Indices to Assymetric Unit - LDM_AUSET
Write symmetry to MTZ file - LDM_LWSYMM
Write symmetry to LIRL - LDM_LIRLSYMM
Fortran call:
SUBROUTINE LDM_GET_SYMM (NSPG, SPGNAME, PGNAME, NSYMMP, NSYMM,
+ RSM, RSMT, IFLAG)
Parameters:
NSPG i (W) Space group number (will be 0 if symmetry operators
were input explicitly.
SPGNAME c (W) Space group name (will be blank if symmetry operators
were input explicitly) (10 characters)
PGNAME c (W) Point group name (10 characters)
NSYMMP i (W) No. of primitive symmetry operators
NSYMM i (W) Total number of symmetry operators (0 if symmetry not
defined)
RSM() r (W) The NSYMM symmetry operators - dimensioned (4,4,192)
RSMT() r (W) The NSYMM inverted symmetry operators -dimensioned
(4,4,192)
IFLAG i (W) Flag = -1 undefined value
= 0 default value
= 1 value set explicitly
= 2 value set globally
Fortran call:
SUBROUTINE LDM_GET_SPGRP (NSPG, SPGNAME, NSYMMP, NSYMM)
Parameters:
NSPG i (W) Space group number (will be 0 if symmetry operators were
input explicitly.
SPGNAME c (W) Space group name (will be blank if symmetry operators
were input explicitly) (10 characters)
NSYMMP i (W) No. of primitive symmetry operators
NSYMM i (W) Total number of symmetry operators (0 if symmetry not
defined)
Fortran call:
SUBROUTINE LDM_GET_NSYM (NSYMM, IFLAG)
Parameters:
NSYMM i (W) Total number of symmetry operators (0 if symmetry not
defined)
IFLAG i (W) Flag = -1 undefined value
= 0 default value
= 1 value set explicitly
= 2 value set globally
Fortran call:
SUBROUTINE LDM_SYSABS (IH,IK,IL,ABSNT)
Parameters: IH i (R) h index IK i (R) k index IL i (R) l index ABSNT l (W) returns =.TRUE. systematically absent, =.FALSE. not
Fortran call:
SUBROUTINE LDM_SYSAHK (IH,IK,ABSNT)
Parameters: IH i (R) h index IK i (R) k index ABSNT l (W) returns =.TRUE. systematically absent, =.FALSE. not
Fortran call:
SUBROUTINE LDM_SYMM_LIST (IUN, TERM)
Parameters: IUN i (R) Unit no. for listing o/p TERM l (R) .TRUE. o/p is to a terminal; .FALSE. o/p is to a file
Fortran call:
SUBROUTINE LDM_ASUSET (MLAUE)
Parameters: MLAUE i (W) Returns the Laue group number
Fortran call:
SUBROUTINE LDM_LWSYMM (MTZIDX)
Parameters: MTZIDX i (R) MTZ file index
Fortran call:
SUBROUTINE LDM_LIRLSYMM (MINDX)
Parameters: MINDX i (R) Index for the LIRL
This section includes a number of useful routines for decoding axis order strings, getting mm to raster conversion factors, determining an image file name (using template or explicit definition as appropriate). Routines are also listed in this section for returning the spatial distortion polynomial coefficient limit and for converting strings to integer or real numbers.
The following routines are available:
Interpret Axis Order String - LDM_AXORD
Millimetre to Raster Conversion Factors - LDM_MMRAST
Get Image File Name From Definition or Template - LDM_FILENAME
Find LDM Limit SPD Polynomial Coefficients - LDM_SPDMAX
Find LDM Number of Packs - LDM_PKMAX
Find LDM Number of Plates per Pack - LDM_PLMAX
Decode Character String into a Number - LDM_INTFP
Fortran call:
SUBROUTINE LDM_AXORD (VALSTR, IORD, ISWAP, IERR, ERRSTR)
Parameters:
VALSTR c (R) The string containing the axis order code string to
be interpreted.
The string defines the axis order in terms of x and y
(the detector xd, yd axes). The slower moving axis is
given first followed by the faster moving axis. Minus
signs are used when the order of an axis is reversed.
The code 's' if present indicates that byte swapping is
to be done and the code 'n' indicates that no byte
swapping is to be done (byte swapping only relevant for
image plate data). Characters, other than 'x', 'y',
'-', '+', 's' and 'n', or their upper case equivalents,
are ignored.
Some examples follow and the returned flags are indicated:
xy IORD = 1, ISWAP = 0
+x+y IORD = 1, ISWAP = 0
-xy IORD = 3, ISWAP = 0
x-y s IORD = 2, ISWAP = 2
-Y, +X, n IORD = 7, ISWAP = 1
S IORD = 0, ISWAP = 2
+yd, +xd IORD = 4, ISWAP = 0
Invalid strings: +x-x (Same axis defined twice)
+x+y-x (More than two axes defined)
xysn (Byte swapping and no byte
swapping both defined)
IORD i (W) Returns the axis order as a number from 1 - 8
0 if none specified (or syntax error)
1 +xd slow +yd fast
2 +xd slow -yd fast
3 -xd slow +yd fast
4 -xd slow -yd fast
5 +yd slow +xd fast
6 +yd slow -xd fast
7 -yd slow +xd fast
8 -yd slow -xd fast
ISWAP i (W) Returns byte swap type =1 do not swap bytes
=2 swap bytes
=0 not specified (or syntax
error)
IERR i (W) Error flag 0 = OK
1 = Only one axis defined
2 = Both axes the same
3 = More than two axes defined
4 = byte swap and no byte swap both given
ERRSTR c (W) Error message string (up to 80 chars)
Fortran call:
SUBROUTINE LDM_MMRAST (IPACK, IPLATE, MM_RAST_X, MM_RAST_Y)
Parameters: IPACK i (R) Pack number IPLATE i (R) Plate number MM_RAST_X r (W) Conversion factor for mm to x-rasters MM_RAST_Y r (W) Conversion factor for mm to y-rasters
Fortran call:
SUBROUTINE LDM_FILENAME (IPACK, IPLATE, FILNAM)
Parameters:
IPACK i (R) Pack number
IPLATE i (R) Plate number
FILNAM c (W) Returns file name
If explicit one present then this is returned. If not
then one is derived from the template which normally
contains a sequence of '#' characters; these are
replaced with the pack_id (+plate identifier) with at
least as many characters use as '#' characters in the
sequence.
The pack_id is output as an integer with leading zeros
if needed; If the number of plates in the pack is
greater than one then the pack_id will be followed by
the plate letter 1=a, 2=b etc.
Examples:
1) Template lys####.i2 pack_id=15 1 plate
file name returned = lys0015.od
2) Template pf####.od pack_id=12 no. 1 of 6 plates
file name returned = pf012a.od
3) As above but for 2'nd plate
file name returned = pf012b.od
3) Template pf#.od pack_id=12 no. 1 of 6 plates
file name returned = pf12a.od
For non-standard cases, the treatments are as follows:
If no '#' is present in the template, the pack_id
(+ plate identifier) will be added just before the
'.' of file extension; if there is no file extension
the pack_id (+ plate identifier) will be added at the
of the template string.
If there are more than 26 plates in the pack the plate
identifier will be added as an underscore followed by
the plate number
Fortran call:
INTEGER FUNCTION LDM_SPDMAX(IDUM)
Return: Maximum allowed order for SPDXi, SPDYi terms.
CD-end
Arguments:
INTEGER IDUM
D-Parameters:
IDUM (R) Dummy argument
Fortran call:
INTEGER FUNCTION LDM_PKMAX(IDUM)
Return: Maximum allowed number of packs.
CD-end
Arguments:
INTEGER IDUM
D-Parameters:
IDUM (R) Dummy argument
Fortran call:
INTEGER FUNCTION LDM_PLMAX(IDUM)
Return: Maximum allowed number of plates per pack.
CD-end
Arguments:
INTEGER IDUM
D-Parameters:
IDUM (R) Dummy argument
Fortran call:
FUNCTION LDM_INTFP (CHSTR, FP, IV, ND)
Return: = 0 Syntax error in the number
= 1 integer (no decimal point present)
= 2 floating point no.
=-1 blank string
Parameters:
CHSTR c (R) Character string containing the number to be decoded
(Leading spaces ignored; further space terminates
the number string interpreted)
FP r (W) Returns the value as a floating point value (0.0 if
syntax error)
IV i (W) Returns the value as an integer (the nearest integer
if value contained a decimal point) (0 if syntax error)
ND i (W) No. of digits after the decimal point. (-ve if E format
number)
Routines are available to enable the monitoring of changes to LDM parameter values. A routine is available to set a flag on one of 16 independent channels and the Laue Data Module will keep track of any LDM parameter value changes since that flag was set. The changed parameter values may be written out using an option of the LDM_WRITE routine. A routine is also provided to check whether there have been any changes on a given channel.
The following routines are available:
Reset Parameter Change Monitoring Flags - LDM_CH_RESET
Check for Parameter Value Changes - LDM_ANY_CH
Fortran call:
SUBROUTINE LDM_CH_RESET (ICH)
Parameters:
ICH i (R) Initialise/clear parameter changed flags for this channel
(1-16, 0 = all channels)
Fortran call:
LOGICAL FUNCTION LDM_ANY_CH (ICH)
Parameters: ICH i (R) Examine flags for this channel (1-16, 0 = all channels) Return: .TRUE. if any changes found, otherwise .FALSE.
A routine is avaiable to make the appropriate distortion corrections to an ideal predicted spot position. The routine takes account of the current distortion type and the various distortion parameters.
The following routines are available:
Make Distortion Corrections to Ideal Coordinates - LDM_CORR
Fortran call:
SUBROUTINE LDM_CORR (IPACK, IPLATE, COS_WC, SIN_WC, CF, XF, YF,
+ XFD, YFD)
Parameters:
IPACK i (R) Pack number
IPLATE i (R) Plate number
COS_WC r (R) cos(w_c) for the pack and plate
SIN_WC r (R) sin(w_c) for the pack and plate
CF r (R) crystal-film distance for the pack and plate
XF r (R) Predicted reflection 'xf' coordinate in mm with
respect to the predicted pattern centre.
YF r (R) Predicted reflection 'yf' coordinate in mm with
respect to the predicted pattern centre.
XFD r (W) Distortion corrected 'xfd' parameter in mm with
respect to the predicted centre. The coordinate is
now along the direction of the actual image 'xd' axis
YFD r (W) Distortion corrected 'yfd' parameter in mm with
respect to the predicted centre. The coordinate is
now along the direction of the actual image 'yd' axis
These routines enable the refineable LDM parameter values to be saved for a given pack and plate before a refinement is carried out and restore, if required, if the refined values are not deemen to be acceptable. The routines are included as LDM routines as they need to access internal flags within the LDM.
The following routines are available:
Save Refineable Parameters - LDM_SAVERP
Restore Saved Refineable Parameters - LDM_RESTRP
Fortran call:
SUBROUTINE LDM_SAVERP (IPACK, IPLATE)
Parameters: IPACK i (R) Pack number (explicit) IPLATE i (R) Plate number (explicit)
Fortran call:
SUBROUTINE LDM_RESTRP (IPACK, IPLATE)
Parameters: IPACK i (R) Pack number IPLATE i (R) Plate number
These routines enable flags to be set when Laue Reflection List (LRL) routine have been used to predict a set of spots. The LDM module keeps track of whether any of the parameters required for the prediction have been changed since the list was predicted and a routine is available to query such changes. This can be used to save regenerating lists when they are not required and checking when they need to be regenerated. These routines are used for example by the LRL_GEN routine and if this is used to generate spot lists then the routines described in this section will not normally need to be called explicitly from an application program.
The following routines are available:
Set LRL Generation Flags - LDM_LRL_CALC
See if LRL Needs to be Regenerated - LDM_CHK_GEN
Fortran call:
SUBROUTINE LDM_LRL_CALC (IPACK, IPLATE, ISTAGE)
Parameters:
IPACK i (R) Pack number of LRL generation
IPLATE i (R) Plate number of LRL generation
ISTAGE i (R) Stage = 1, matrix calculation
= 2, LRL generation
= 3, overlaps calculation
Fortran call:
SUBROUTINE LDM_CHK_GEN (IPACK, IPLATE, MTX, GEN, OVL)
Parameters: IPACK i (R) Pack number for which LRL is to be generated IPLATE i (R) Plate number for whic LRL is to be generated MTX l (W) =.TRUE. need to recalculate matrices, =.FALSE. do not GEN l (W) =.TRUE. need to regenerate LRL, =.FALSE. do not OVL l (W) =.TRUE. need to recalculate overlaps, =.FALSE. do not
Some routines are available for converting between reciprocal lattice and detector coordinates. Where appropriate, these routines should be used as they would be modified to cope with any new requirements for a detector arrangement. The currently cope with a normal or tilted detector.
The following routines are available:
Convert Reciprocal Lattice to Detector Coordinates - LDM_RTOD
Double Precision Version of LDM_RTOD - LDM_RTOD_DP
Convert Detector to Reciprocal Lattice Coordinates - LDM_DTOR
Convert Detector to 'Q' Axis Coordinates - LDM_DTOQAX
Fortran call:
LOGICAL FUNCTION LDM_RTOD (X, Y, Z, DSTAR2, CTF, XF, YF)
Parameters:
X r (R) Reciprocal lattice X coordinate (Wonacott convention)
Y r (R) Reciprocal lattice Y coordinate (Wonacott convention)
Z r (R) Reciprocal lattice Z coordinate (Wonacott convention)
DSTAR2 r (R) (d*)**2 for the reflection
CTF r (R) Crystal to film distance (mm)
XF r (W) Detector xf coordinate (mm) (Wonacott convention)
YF r (W) Detector yf coordinate (mm) (Wonacott convention)
Return: Returns .TRUE. if reflection would be recorded on the detector
(if sufficiently large) or .FALSE. if it would not. Check to
avoid divide overflow incorporated.
Note: For untilted detector xf || Y, yf || Z
Fortran call:
LOGICAL FUNCTION LDM_RTOD_DP (X, Y, Z, DSTAR2, CTF, XF, YF)
Parameters:
X dp (R) Reciprocal lattice X coordinate (Wonacott convention)
Y dp (R) Reciprocal lattice Y coordinate (Wonacott convention)
Z dp (R) Reciprocal lattice Z coordinate (Wonacott convention)
DSTAR2 dp (R) (d*)**2 for the reflection
CTF dp (R) Crystal to film distance (mm)
XF dp (W) Detector xf coordinate (mm) (Wonacott convention)
YF dp (W) Detector yf coordinate (mm) (Wonacott convention)
Return: Returns .TRUE. if reflection would be recorded on the detector
(if sufficiently large) or .FALSE. if it would not. Check to
avoid divide overflow incorporated.
Note: For untilted detector xf || Y, yf || Z
Fortran call:
SUBROUTINE LDM_DTOR (XF, YF, DSTAR2, CTF, X, Y, Z)
Parameters: XF r (R) Detector xf coordinate (mm) (Wonacott convention) YF r (R) Detector yf coordinate (mm) (Wonacott convention) DSTAR2 r (R) (d*)**2 for the reflection CTF r (R) Crystal to detector distance (mm) X r (W) Reciprocal lattice X coordinate (Wonacott convention) Y r (W) Reciprocal lattice Y coordinate (Wonacott convention) Z r (W) Reciprocal lattice Z coordinate (Wonacott convention) Note: For untilted detector xf || Y, yf || Z
Fortran call:
SUBROUTINE LDM_DTOQAX (XF, YF, CTF, XQ, YQ, ZQ)
Parameters:
XF r (R) Detector xf coordinate (mm) (Wonacott convention)
YF r (R) Detector yf coordinate (mm) (Wonacott convention)
CTF r (R) Crystal to detector distance (mm)
XQ r (W) Reciprocal lattice X coordinate wrt 'q' axes
YQ r (W) Reciprocal lattice Y coordinate wrt 'q' axes
ZQ r (W) Reciprocal lattice Z coordinate wrt 'q' axes
'q' axes are as follows:
Origin at crystal
XQ along Wonacott Y
YQ along Wonacott Z
ZQ along Wonacott X (X-ray beam)
For untilted flat detector: XQ=XF, YQ=YF, ZQ=CTF
Routines are available to enable the handling of LDM data with an extended set of parameters. These are managed via the 'C' based 'KDM' (Keyword Data Module) routines. LDM routines are available to add new keyword parameters of various types. The KDMF_DEFINE_... routines may also be used to define parameters of some other types and the index to the keyword set required in such calls may be obtained by calling the LDM_KDX function. If such additional parameters are defined then they will be automatically handled by routines such as LDM_PARSE, LDM_WRITE, LDM_SET, LDM_RESET, LDM_CH_RESET, LDM_ANY_CH. In most cases LDM_GET may also be used though it will not fully handle integer, real or variable array parameter value keywords with more than one integer/real value. Also the returned string for such parameters could exceed the standard 120 characters maximum. For such cases the KDMF_GETVALUE routine may be called directly to enable the full data to be returned.
The following routines are available:
Define a New Integer Parameter - LDM_NEWINT
Define a New Floating Point Parameter - LDM_NEWFLP
Define a New String Parameter - LDM_NEWSTR
Get Index to KDM Keyword Set - LDM_KDX
Fortran call:
SUBROUTINE LDM_NEWINT (KEYWORD, MINL, ITYP, ISTD, I_DEFLT,
+ I_MIN, I_MAX, ICHK, IERR)
Parameters:
KEYWORD (R) Parameter name (full) character string
MINL (R) Minimum length for keyword match
ITYP (R) Parameter type 1=dataset, 2=pack, 3=plate specific
ISTD (R) Standard parameter for output = 1 yes, =0 no
I_DEFLT (R) Default parameter value
I_MIN (R) Minimum allowed value (if ICHK==5)
I_MAX (R) Maximum allowed value (if ICHK==5)
ICHK (R) Check value option =0 any integer OK,
=1 any >=0
=2 any >0
=3 any <=0
=4 any <0
=5 must be in range I_MIN to I_MAX
IERR (W) Error return = 0 OK
= 1 Parameter error
=-1 Cannot allocate memory
Fortran call:
SUBROUTINE LDM_NEWFLP (KEYWORD, MINL, ITYP, ISTD, F_DEFLT,
+ F_MIN, F_MAX, ICHK, ND, ND_DFLT, IERR)
Parameters:
KEYWORD (R) Parameter name (full) character string
MINL (R) Minimum length for keyword match
ITYP (R) Parameter type 1=dataset, 2=pack, 3=plate specific
ISTD (R) Standard parameter for output = 1 yes, =0 no
F_DEFLT (R) Default parameter value
F_MIN (R) Minimum allowed value (if ICHK==5)
F_MAX (R) Maximum allowed value (if ICHK==5)
ICHK (R) Check value option =0 any integer OK,
=1 any >=0.0
=2 any >0.0
=3 any <=0.0
=4 any <0.0
=5 must be in range F_MIN to F_MAX
ND (R) No. of decimal places for printing value when it was
recalculated by a program
ND_DFLT (R) No. of decimal places for printing the default value
IERR (W) Error return = 0 OK
= 1 Parameter error
=-1 Cannot allocate memory
Fortran call:
SUBROUTINE LDM_NEWSTR (KEYWORD, MINL, ITYP, ISTD, MAXLEN,
+ S_DFLT, STRINGS, NUMS, LENS, ICHK,
+ MATCH, IERR)
Parameters:
KEYWORD (R) Parameter name (full) character string
MINL (R) Minimum length for keyword match
ITYP (R) Parameter type 1=dataset, 2=pack, 3=plate specific
for single token; 4=dataset, 5=pack, 6=plate specific
multiple token string
ISTD (R) Standard parameter for output = 1 yes, =0 no
MAXLEN (R) Maximum string length for parameter value
S_DEFLT (R) Default character string
STRINGS() (R) Array of character strings containing allowed values
CHARACTER*LENS STRINGS(NUMS)
NUMS (R) No. of strings in STRINGS
LENS (R) Length of each character string element in the
STRINGS array
ICHK (R) Check value option =0 any string OK
=1 check using allowed strings
MATCH (R) Minimum no. of characters to be matched if ICHK==1;
if -MATCH given then only MATCH characters will be
checked and remainder will be ignored; if MATCH==0
all characters will be checked
IERR (W) Error return = 0 OK
= 1 Parameter error
=-1 Cannot allocate memory
Fortran call:
INTEGER FUNCTION LDM_KDX(IDUM)
Parameters: IDUM (R) Dummy parameter
