Data Structure

Daughter

One record for every reflection.
variable description pointer T src how
bfactor bfactor (per experiment) pDbfactor r - bfactorexp, bfactorread, expnr→bfactor
bga background = bga*x + bgb*y + bgc pDbga r 5  
bgb background = bga*x + bgb*y + bgc pDbgb r 5  
bgc background = bga*x + bgb*y + bgc pDbgc c 5  
capillaryin angle(inray, capillary axis) pDcapillaryin r c capillaryaxis
capillaryout angle(outray, capillary axis) pDcapillaryout r c capillaryaxis
chi angle(reflection vector, rotation axis) pDchi a cr h, k, l→c-vector expnr→rotax
cone angle(reflection vector, cone vector) pDcone a c h, k, l→c-vector conevec
corbg correlation of the background profile pDcorbg r 5  
corbox correlation of the box profile pDcorbox r 5  
corib correlation between intensity and background pDcorib r 5  
corpeak correlation of the peak profile pDcorpeak r 5  
delsig (|intensity−Imean|)/sigma pDdelsig r   delsig, laue, pg
dist detector distance pDdist r c expnr→distance
duration duration pDduration r 45r  
edgefrac edge fraction
(simulations outside box)/(total simulations)		 pDedgefraction r 5  
effpntspr effective pointspread
(pointspread inside peak)/(total simulations)		 pDeffpntspr r 5r  
epsilon theta-eta pDepsilon a 5s  
equiv nr of equivalent reflections pDequiv i c laue pg
equiv2 nr of equivalent reflections passing reflection filters pDequiv2 i c laue, pg
eta 90 - angle(reflection vector,inray) pDeta a 5s  
etacalc 90 - angle(reflection vector,inray) pDetacalc a cs h, k, l→c-vector
eval14i eval14 like intensity pDeval14i r 5  
eval14s eval14 like sigma pDeval14s r 5  
expnr experiment number pDexpnr i c set→experiment
exprX expression X pDexprFirst+X-1 r c expression
exptim exposure time pDexptim r c expnr→exposuretime
flag flags pDflag i 45c automsa, badmother, bgqual, bravais, kfactor, msa, region, reject, rmat allow, rmat forbid, sigma, sigmafactor, tooweak
fombg figure of merit of the background fit pDfombg r 5 with EVAL14: the background quality (bgqual)
fombox figure of merit of the whole box fit pDfombox r 5  
fompeak figure of merit of the peak fit pDfompeak r 5  
frame frame number pDframe r 45 input frame + image number
framefrac fraction of impacts in one frame pDframefrac r 5s  
gauss1 gauss coefficent pDgauss1 r c expnr→gausslist(1)
gauss2 gauss coefficent pDgauss2 r c expnr→gausslist(2)
gauss3 gauss coefficent pDgauss3 r c expnr→gausslist(3)
gauss4 gauss coefficent pDgauss4 r c expnr→gausslist(4)
gonio1 goniostat position omega pDgonio1 a c if (expnr→rotaxnumber)=1 rot else expnr→goniostat(1)
gonio2 goniostat position kappa/chi pDgonio2 a c if (expnr→rotaxnumber)=2 rot else expnr→goniostat(2)
gonio3 goniostat position phi pDgonio3 a c if (expnr→rotaxnumber)=3 rot else expnr→goniostat(3)
h reflection index pDh i 45  
half1 mean intensity of half of equivalents pDhalf1 r c →mother→pMhalf1. Set by cchalfmerge, laue, pg
half2 mean intensity of other half of equivalents pDhalf2 r c →mother→pMhalf1. Set by cchalfmerge, laue, pg
hb (hashbin) pointer to mother pDhb i c hb + im→mother
histo Value of the last histo pDhisto r c  
hor horizontal impact (with origin detector = centre detector) pDhor 45   eval15/eval15 final hor + expnr→detzero(2)
hororig final horizontal impact from eval14/eval15 pDhororig r r hor - expnr→detzero(2)  
icalc I(calc) pDicalc r c →mother→pMicalc. Set by readicalc
icr Intensity fraction pDicr r c icrtype=intensity: intensity/imean (not calculated if imean<1.0e-4)
icrtype=ioversig: (intensity/sigma)/(imean/smean) (not calculated if imean/smean<1.0e-4)
im pointer to mother pDim i c hb + im→mother
imean I(mean) pDimean r c →mother→pMimean. Set by delsig, laue, pg
imin mean intensity of plusmin=-1 pDimin r c →mother→pMimin. Set by delsig, laue, pg
imscale image scale factor pDimscale r c frame→image→ImageScales. Set by imagescale. imagescalecalc, imagescaleread
inc image depth (rotation interval) pDinc a c expnr→inc
incid incidence angle pDincid a c hor, ver, expnr→dist
intensity Intensity pDintensity r 45 can be overwritten by hybrid and readhklv
interfering → first interfering reflection pDinterfering i 45  
iobs I(obs) pDiobs r c →mother→pMiobs. readicalc
ioversig I/sig pDioversig r c intensity/sigma (if sigma>0, otherwise 0)
iplus mean intensity of plusmin=+1 pDiplus r c →mother→pMiplus. Set by delsig, laue, pg
k reflection index pDk i 45  
l reflection index pDl i 45  
leftright left/right impact pDleftright i cr h, k, l→c-vector expnr→RotaxVertical
logicr log(Intensity fraction) pDlogicr r c log(icr)
lp (applied) Lorentz and polarisation correction pDlp r 45  
m reflection qvec1 index pDm i c qvp
n reflection qvec2 index pDn i c qvp
noverlap number of overlapping reflections pDnoverlap i c  
nr reflection number pDnr i    
nshift number of shifts: -2=tried, but failed,
-1=did not even try, 0=tried but unnecessary		 pDnshift i 45  
overfrac overlap fraction pDoverlapfraction r 5  
p reflection qvec3 index pDp i c qvp
partiality partiality pDpartiality r 5s  
plusmin -1=I- 0=none +1=I+ pDplusmin i c laue, pg
profqual profile fit quality. (∑Pi)²/n*(∑Pi²) pDprofqual r 5  
qvp qvector pointer pDqvp i 45  
refl reflection number within set pDrefl i 45  
renninger renninger score pDrenninger r c renninger on
reso resolution in Å pDreso r c h, k, l, lambda
responsfrac fraction of simulations on bad respons pixels pDresponsfrac 5 c  
rho angle(reflection vector,inray) pDrho a rs 90 - eta
rmat matrix number pDrmat i 45  
rmeas rmeas of one reflection pDrmeas r c See rsym paragraph
rot rotation pDrot r 45  
rotaxnr rotation axis nr pDrotaxnr i c expnr→rotaxnumber
rpim rpim of one reflection pDrpim r c See rsym paragraph
rsym rsym of one reflection pDrsym r c See rsym paragraph
set boxfile number pDdataset i 45  
setsize nr of reflections in set passing filters pDsetsize i c  
shell resolution shell number pDshell i c autoshell, nshell,
shiftang angle(final impact, impact) pDshiftang r c  
shiftframes nr of occupied frames by contour pDshiftcontrol r 4  
shifthor horizontal shift pDshifthor r 45  
shifthorang angle(hor+shifthor,hor) pDshifthorang r c atan(f/dist)-atan(g/dist) where f=hor+shifthor and g=hor
shiftmm 2d shift on detector pDshiftmm r c √(shifthor**2+shiftver**2)
shiftrestfrac fraction of simulations outside central frame pDshiftcontrol r 5  
shiftrot rotation shift pDshiftrot a 45  
shifttau rotation angle of shift pDshifttau a c atan2(-shifthor,shiftver)
shiftver vertical shift pDshiftver r 45  
shiftverang angle(ver+shiftver, ver) pDshiftverang r c atan(f/dist)-atan(g/dist) where f=ver+shiftver and g=ver
sigma actual sigma pDsigma r   sigmaorig, automsa, kfactor, msa, sigmafactor
sigmabad Sigma based on bad pixels pDsigmabad r 4  
sigmaorig sigma pDsigmaOrig r 45 can be overwritten by hybrid and readhklv
sister → next equivalent reflection pDsister i   laue, pg
smean sigma I(mean) pDsmean r c →mother→pMsmean. Set by delsig, laue, pg
smin sigma Imin pDsmin r c →mother→pMsmin. Set by delsig, laue, pg
speed Intensity correction factor (speed, generator, scan angle) pDspeed r c See speedcorrect
splus sigma Iplus pDsplus r c →mother→pMsplus. Set by delsig, laue, pg
sumray sum of intensity weighted impacts pDsumray r 5s  
swing detector swing pDswing a c expnr→swing
tau rotation angle on detector pDtau a c atan2(-hor,ver)
theta bragg angle pDtheta a c h, k, l, lambda
varexp experiment dependent variable pDvarexp r c expnr→varexplist
ver vertical impact (with origin detector = centre detector) pDver 45   eval14/eval15 final vertical impact + expnr→detzero(3)
verorig final vertical impact from eval14/exl15 pDverorig r r ver - expnr→detzero(3)  
volume diffracting volume fraction pDvolume r 5  
Variables are arguments of the commands: colourtype sign, colourtype var, expression, field, histcnt, histo, icr, limit, plot, plotlimit, rvar, unlimit, varlimit.

Note, some variables can be absent (f.e. interfering and rmat are only present if multiple cell matrices are available; qvp is only present if q-vectors are defined)

Use list var to print all the information on variables.

Mother

The database of mothers will be (re)build after read, laue and pg.
pointer type set by description
pMdaughter i   pointer to first daughter
pMextra i   extra variable. Used in mtz
pMh i   reflection index
pMhalf1 r cchalfsplit, laue, pg mean intensiy of half of the daughters
Mhalf2 r cchalfsplit, laue, pg mean intensiy of other half of the daughters
Micalc r readicalc (optional) icalc
pMimin r delsig mean intensity of - reflections ( plusmin = -1)
pMiobs r readicalc (optional) iobs
pMiplus r delsig mean intensity of + reflections ( plusmin = +1)
pMk i   reflection index
pMl i   reflection index
pMimean r delsig mean intensity
pMmaxint r   highest intensity of daughters
pMn i   number of daughters
pMnmean i delsig number of daughters used to calculate pMimean
pMov i   pointer to MotherOV record
pMqvp i   qvector pointer
pMsmean r delsig sigma of Imean
pMsmin r delsig sigma of Imin
pMsplus r delsig sigma of Iplus
pMth r   theta of this reflection

MotherOV

The database of overlapping mothers will be (re)build after read, laue and pg.
pointer type set by description
pMovRmat i   matrix number
pMovh i   h-index
pMovk i   k-index
pMovl i   l-index
pMovqvp i   qvector pointer
pMovSister i   pointer to next overlapping mother

Set

One record for every set
name type description
Experiment i experiment number
Name character*40 set name

Experiment

One record for every experiment
name type description
Bfactor r Bfactor
CorrApplied logical array of size MaxExpCorr do/do not partial correct
CorrValue r array of size MaxExpCorr partial correction
Detrot vector detector tilt angles
Detzero vector detector positon offsets
Dist r detector distance
Firstframe i frame number of first frame in this experiment
Exposuretime r total exposure time
FromGonio rotation matrix rotate from goniostat to 000
Goniostat vector goniostat angles
GoniostatOffset vector goniostat offsets
Inc real image depth
Name character*40 experiment name
IntensityCorrection r total correction
Rotax vector rotation axis in lab system
RotaxNumber i rotation axis number (1-3)
RotaxVertical rotation matrix rotate Rotax to z-axis
RotRange r, r rotation start and finish
Swing r detector swing angle
ToGonio rotation matrix rotate from 000 to goniostat

Image

One record for every image
name type description
ImageNames character image name
ImageScale real image scale factor
Any
Command list