mmboxa
derived from Judy Smith's NNBOX program but with more statistics suitable for more high resoution crystallographic analysis.
C MMBOXA derived from Judy Smith's NNBOX program but with more statistics C suitable for more high resoution crystallographic analysis. C C VX 1.00 pre-1985 RH from Judy's program NNBOX C VX 1.01 23-05-85 JMB outer radius can be .GT. NXM1 C VX 1.02 24-11-86 RH last version before sincfit C VX 1.03 07-12-86 RH sinc func fit over 4x4 box (trial) C VX 1.04 21-04-87 RH sinc func fit over 2X2 box (better) C VX 1.05 10-06-87 RH radius limits now in Angstroms. C VX 1.06 09-09-87 RH more spots, 2000 now PARAMETER. C VX 1.07 18-06-92 RH health warning if origin is given twice C VX 2.00 09-01-92 RH brought to UNIX on Alliant - no changes. C VX 2.01 06-10-92 RH extra dummy output column. C VX 2.02 17-04-95 RH extra precision for scale factor output. C VX 2.03 19-07-95 RH output opened UNKNOWN to allow overwrite C VX 2.04 22-04-96 RH debug IPERIM -> perim C VX 3.00 29-11-97 RH changed background definition -> MMBOXA C VX 3.01 29-03-00 JMS irtorg mod to include zorigin C VX 3.02 29-10-01 RH change filenames to CHARACTER*80 C !!! remember to put date and version # in title output record below. C C############################################################################### C NNBOX prints out amplitudes & phases in N * N boxes from a C Fourier transform. C C The change to MMBOXA on 29.11.97 was made to eliminate the effect that has C been observed by those who have been applying a rather tight box to the C image area (to select the best regions), which is that the number of "good" C spots tends to increase as the area boxed decreases, but in a way which does C not indicate better data (e.g. high IQ spots occur at ridiculously high C resolution). This was due to a different algorithm being used for peak and C background in the calculation of the IQ value of the spots, such that when C adjacent pixels in the transform are correlated, as occurs with images C containing only a small boxed area, the ratio of peak to background increases C slightly giving an appearance of improvement where none actually occurs. C This has been corrected from version 3.00 onwards by changing the background C calculation so that it uses the same algorithm as the peak. The change has C a very small effect on unboxed transforms but effectively eliminates the C spurious spots on heavily boxed images with IQ values of 3 or even 2 where C there is in reality only noise. An additional fudge-factor of 1.10 has been C applied in the subroutine GET_RMSBK to make the signal-to noise ratio of C spots with the same IQ-value identical to that used in earlier versions of C MMBOX on full-size unboxed images. C C DATA: C C FILIN C C ISER,TITLE (I10,15A4) C C GU (A) C C GENGRID(A) C C GENPTS (A) C C IPIXEL, IOUT,NUMSPOT, NOH, NOK, NHOR, NVERT (*) C CHENN> C FILOUT only if IOUT.NE.0 .and. IOUT.NE.3 C C FILOUT2 only if IOUT.EQ.2 -> Statistics output file C C FILOUT2 only if IOUT.EQ.3 -> Spotlist file C C IQMAX only if IOUT.EQ.3 -> max value of IQ for inclusion in Spotlist CHENN< C C XORIG, YORIG (*) C C RINNER, ROUTER, IRAD, ACELL, BCELL, WIDTH, ABANG (*) C C if GENGRID : C C AX, AY, BX, BY (*) C C if .not. GENGRID : C C IH(I), IK(I), X(I), Y(I) (*) C C C ISER serial number for run to be printed & output on IOUT. C TITLE title to be printed & output on unit IOUT. C GU if YES work in grid units, otherwise in mm. C GENGRID if YES generate grid from lattice points (1,0) & (0,1) C GENPTS if YES individual spots requested & generated from grid C IPIXEL pixel size only used if .not.GU C IOUT output unit number for serial number and title, then C IH,IK,A,P,IQ terminated with IH=100. C NUMSPOT number of spots to be printed, if 0 defaults to 20. C NOH, NOK number of orders of spots in H & K direcions C NHOR, NVERT box size in mm or grid units in horizontal & C vertical directions, C i.e. X & Y resp. ( up to 20 grid units in each C direction). C XORIG, YORIG X & Y phase origin shifts to be added to those C added to those read in on the transform C RINNER, ROUTER inner & outer radius in mm, grid units or Angstroms, C within which spots (centre of box) must fall. C IRAD if IRAD = 0 radii are specified in mm or grid units. C IRAD = 1 radii are in Angstroms using a, b, gamma C ACELL C BCELL cell dimensions, thickness (Angstroms)and cell angle gamma. C WIDTH (used to calculate radii when IRAD = 1) C ABANG C AX,AY,BX,BY coordinates in mm or grid units of 1,0 & 0,1 spots C respectively C IH, IK indices of individual spot C X, Y coordinates of individual spot. C C****************************************************************************