maketran
This program reads in an MTZ file of diffraction amplitudes and phases from the experimentally determined and merged 3-D data from a 2-dimensional crystal, and writes out the transform of the projection of the structure in the direction, at the magnification, and modified by the requested CTF, for later use as a reference in cross-correlation with the digitised experimental image.
C MAKETRAN: remember also to change version number in first write statement. C C This program reads in an MTZ file of diffraction amplitudes and phases from C the experimentally determined and merged 3-D data from a 2-dimensional C crystal, and writes out the transform of the projection of the C structure in the direction, at the magnification, and modified C by the requested CTF, for later use as a reference in cross-correlation C with the digitised experimental image. The code is derived from a C synthesis of bits of ORIGTILT, MASKTRAN, CTFAPPLY & EDMTZ. C C Version 1.00 1.9.94 RH Original version C Version 1.01 9.9.94 RH Temperature factor added C Version 1.02 4.12.94 RH no STANG in p2 C Version 1.03 6.5.95 RH slight extrapolation of lattice line C Version 1.04 25.7.95 RH set ASTAR, BSTAR in subroutines C Version 1.05 22.4.96 RH add RH ASTAR, BSTAR changes C Version 1.06 4.7.99 RH IBEGIN(-MAXINDEX:MAXINDEX,etc), etc C Version 1.07 29.03.00 JMS zorigin inserted in ialorg for C compatibility with imsubs2000 C Version 1.08 29.10.01 RH change NAME to CHARACTER*80 C Version 1.09 4.8.02 RH check array bounds IBEGIN,IFINISH C C Input cards: C C CARD 1 : NPROG,ISHAPE,IAMPLIM,RAD C CARD 2 : NX NY DSTEP XMAG CHENN> CC CARD 3 : AX,AY,BX,BY, REVHK,SGNXCH,ROT180 C CARD 3 : AX,AY,BX,BY, REVHK,SGNXCH,ROT180,ROT90,REVHND CHENN< C CARD 4 : OX OY TX TY TAXA TANGL A B GAMMA C CARD 5 : RESMIN RESMAX resolution limits to be used in Angstroms C CARD 6 : DFMID1 DFMID2 ANGAST CS KV C CARD 7 : Output transform file name - mapformat, MODE=4 (complex reals) C CARD 8 : Output transform title to be put in image header. C C Parameters describing reference data - MTZ format - SUBROUTINE GETSFS. C CARD 9 : ISPGRP,LFPZERO,SFACTOR,BFACTOR C CARD 10: LABIN F=AMP PHS=PHASE FOM=FOM ## - C C NPROG - 0 for 2-D crystals C - 1 possible extensions to helical, icosahedral & single part. C ISHAPE - 1 hard edge circular holes C 2 soft edge circular (Gaussian weight exp(-2) at edge) C 3 hard edge square holes C IAMPLIM - T, limit spot amplitude to 2x average spot amplitude C F, no amplitude reduction C RAD - radius of circular hole or half-dege length of square hole C NX - Size of densitometered array (e.g. 2048 x 2048) C NY - C DSTEP - Densitometer step-size in microns. C XMAG - Precise magnification normally worked out from lattice C parameters and known cell dimensions. C AX,AY - Lattice parameters (from MMBOX) of (1,0) and (0,1) C BX,BY - in grid units. C SGNXCH - IF NOT EQUAL TO 0, FLIP AROUND A AXIS, USEFUL IN P121 C ROT180 - IF NOT=0, ROTATE 180 DEG ABOUT Z-AXIS, USEFUL IN P1,P3 C ROT90 - IF NOT=0, ROTATE 90 DEG ABOUT Z-AXIS, USEFUL IN P2221 C THIS IS A COSMETIC FEATURE TO FACILITATE INDEXING C DIFFICULT HIGHLY TILTED FILMS. NOTE THAT ALL OTHER C PARAMETERS, SUCH AS TAXA,TANGL MUST REMAIN CORRECT C W.R.T. THE ORIGINAL DIRECTIONS FOR H AND K. C REVHND - IF NOT = 0, sign of Z is inverted. C THIS IS A COSMETIC FEATURE TO FACILITATE debugging the C damned handedness. C NOTE THAT ALL OTHER C PARAMETERS, SUCH AS TAXA,TANGL MUST REMAIN CORRECT C W.R.T. THE ORIGINAL DIRECTIONS FOR H AND K. C REVHK - IF NOT = 0, H AND K ARE INTERCHANGED ON INPUT. C THIS IS A COSMETIC FEATURE TO FACILITATE INDEXING C DIFFICULT HIGHLY TILTED FILMS. NOTE THAT ALL OTHER C PARAMETERS, SUCH AS TAXA,TANGL MUST REMAIN CORRECT C W.R.T. THE ORIGINAL DIRECTIONS FOR H AND K. C OX,OY - origin in degrees for (1,0) & (0,1) C TX,TY - beamtilt in milliradians for (1,0) & (0,1) C TAXA - Angle measured from the tilt axis to the A-axis, C measured in direction of A to B being positive. C TANGL - tilt angle in degrees C A - cell dimensions and space group angle. C B - " C GAMMA - " C RESMIN,RESMAX - resolution limits to be used in Angstroms C DFMID1 - Defocus level (underfocus +ve). If DFMID2=DFMID1, image C DFMID2 - is non-astigmatic. Otherwise, amount of defocus in two C orthogonal directions, DFMID1 being defocus in direction C ANGAST (degs) relative to X and Y of the Fourier transform. C CS - Sperical aberration in mm. C KV - Accelerating voltage in kilovolts C C******************************************************************************* C