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allspace
umbrella program to calculate internal phase residual in all 17 space groups from data on a single film. Can do the same thing within one film as ORIGTILT does between different films.
C ALLSPACE - umbrella program to calculate internal phase residual in all C 17 space groups from data on a single film. Can do the same C thing within one film as ORIGTILT does between different films. C C VX 1.6 RH 29.09.99 FRACT=0.2, convergence changed C VX 1.5 RH 9.05.96 remove BACKSPACE in SPEC option C VX 1.4 RH 22.12.95 clean up to standard f77 C VX 1.3 RH 1.12.93 debug p4212 LOOK table C VX 1.2 RH 4.11.93 c12b printout corrected C VX 1.1 RH 13.10.93 bug removed p312/p321 names. C VX 1.0 RH 11.10.93 Original version C C####################################################################### C C CARD INPUT C C ON UNIT 'IN' C ANY NUMBER OF SPOTS WITH ANY INDEX (PRECEDED BY TITLE LINE) C H, K, AMPLITUDE, PHASE C C ON UNIT 5 C 1. SYMM, ISPG(17) symmetry required, followed (if SYMM=SPEC) by up to 17 C spacegroup numbers - end list of space groups with ##. C C This first control card controls the space groups which are to C be considered. For example, if axes are the same length and C angle is near 90 degrees, then p4, p422, p4212 are sensible, as C well as all lower symmetry. The permitted options are C C ALL - all spacegroups C HEXA - all hexagonal + p2, c2 C SQUA - all non-hexagonal C RECT - all rectangular, but not square nor hexagonal C OBLI - p2 C TWO - p2 C THRE - p3 C SIX - p6 C FOUR - p4 C SPEC - specify spacegroups by a list of numbers. C - p1 is always considered to give statistical comparison C 1a. List of spacegroup numbers specified separately (I3) C C 2. SEARCH,REFINE,TILT,NYC 3*(LOGICAL*1), I5 (* FORMAT) C IF TRUE(T) THEN APPROPRIATE OPERATION IS PERFORMED. C THE SEQUENCE OF OPERATIONS IS PERFORMED SEPARATELY, FOR C EACH SPACE GROUP CONSIDERED, IN THE ORDER SHOWN. C C 3. ORIGH,ORIGK,TILTH,TILTK C STARTING ORIGIN PHASE SHIFT AND STARTING BEAM TILT. C C 4. STEP,ISIZE C PHASE-SHIFT STEP AND SIZE OF SEARCH AREA FOR PHASE ORIGIN GRID SEARCH. C IF GRID IS 121 X 121, A STEPSIZE OF 3 DEGREES WILL COVER WHOLE CELL. C C 5. A,B,GAMMA,RIN,ROUT,CS,REALKV C CELL DIMENSIONS AND RESOLUTION RANGE IN ANGSTROMS, SPHERICAL C ABERRATION(in mm) AND MICROSCOPE OPERATING VOLTAGE (in KV, used to C calcuate the wavelength). C C 6. ILIST,ROT180,IQMAX C ILIST=T GIVES MORE DETAILED OUTPUT C ROT180=1 ENABLES SAME CONVENTION AS OTHER PROGRAMS TO BE USED FOR C P3 INDEXING CONVENTION - e.g. so that origin is same as in ORIGTILT. C IQMAX is used to restrict the comparisons to spots with IQ<=IQMAX C C 7. SPCGRPFILENAM C suggested best space group C C 8. OUTFILENAM C Filename for the final output C C C C#################################################################### C C Table of phase comparisons to be made C - not comparable C 1 directly identical C H differ by 180 * H JSIMPL = number to compare directly C K differ by 180 * K JSCREW = number to compare + 180 * M C HK differ by 180 * (H+K) where M = H*JH180 + K*JK180 C C C SPACEGROUP H=-h +h -h +k +k -k -k +h -h +k -k -h +h -h +h JSIMPL C H= -k +k -k +k JSCREW C ref in C prog # symb K=+k -k -k +h -h +h -h -h +h -h +h +h -h +k -k JH180 C K= -k +k -k +k JK180 C C 1 1 p1 - - - - - - - - - - - - - - - 0 0 - - C 2 2 p2 - - 1 - - - - - - - - - - - - 1 0 - - C 3 3b p12 1 - - - - - - - - - - - - - - 1 0 - - C 4 "a " - 1 - - - - - - - - - - - - - 1 0 - - C 5 4b p121 K - - - - - - - - - - - - - - 0 1 - 180 C 6 "a " - H - - - - - - - - - - - - - 0 1 180 - C 7 5b c12 1 - - - - - - - - - - - - - - 1 0 - - C 8 "a " - 1 - - - - - - - - - - - - - 1 0 - - C 9 6 p222 1 1 1 - - - - - - - - - - - - 3 0 - - C 10 7b p2221 H H 1 - - - - - - - - - - - - 1 2 180 - C 11 "a " K K 1 - - - - - - - - - - - - 1 2 - 180 C 12 8 p22121 HK HK 1 - - - - - - - - - - - - 1 2 180 180 C 13 9 c222 1 1 1 - - - - - - - - - - - - 3 0 - - C 14 10 p4 - - 1 - 1 1 - - - - - - - - - 3 0 - - C 15 11 p422 1 1 1 1 1 1 1 - - - - - - - - 7 0 - - C 16 12 p4212 HK HK 1 1 HK HK 1 - - - - - - - - 3 4 180 180 C 17 13 p3 - - - - - - - - - 1 - 1 - - - 2 0 - - C 18 14 p312 - - - - - - 1 - 1 1 - 1 - - 1 5 0 - - C 19 15 p321 - - - 1 - - - 1 - 1 - 1 - 1 - 5 0 - - C 20 16 p6 - - 1 - - - - - - 1 1 1 1 - - 5 0 - - C 21 17 p622 - - 1 1 - - 1 1 1 1 1 1 1 1 1 11 0 - - C C Notes:- C 1. Compare all possible pairs of phases each with error E. C 2. Error comparing 2 different reflections is 1.414 * E. C 3. Error comparing reflections toits Friedel is 2.0 * E. C 4. So Friedel comparisons should have less weight ???? C C REFINEMENT OF PHASE ORIGIN AND BEAM TILT IN PROJECTION IMAGES. C CONTAINS OPTIONS TO CARRY OUT :- C (A) PHASE ORIGIN SEARCH, ENABLES BEST PHASE ORIGIN TO BE FOUND REGARDLESS C OF HOW FAR FROM IT THE INITIAL ESTIMATE IS. C (B) PHASE ORIGIN REFINEMENT. THIS CARRIES OUT LEAST SQUARES REFINEMENT C TO MINIMISE PHASE RESIDUAL, ONCE THE PHASE ORIGIN MINIMUM IS NEAR. C THE STARTING POINT CAN BE EITHER THE INPUT ORIGIN OR THE VALUES C DETERMINED IN (A). C (C) PHASE ORIGIN AND BEAM TILT REFINEMENT. FOUR PARAMETERS ARE REFINED C HERE TO COMPENSATE FOR ALL IMAGE PARAMETERS. BEAM TILT CAUSES THE C APPARENT ORIGIN TO MOVE ALONG A LINE WHEN SPOTS OF C DIFFERENT RESOLUTION ARE CONSIDERED. THE STARTING POINT FOR PHASE C ORIGIN IS THE OUTPUT FROM (A) OR (B), OR THE INPUT VALUES. THE C STARTING POINT FOR THE BEAM TILT IS EITHER (0,0) OR THE INPUT VALUES. C C PERFORMS MINIMISATION (NOT LEAST SQUARES) OF THE RECIPROCAL C SPACE DISTANCE ERROR C L = SUM OF 2 * SIN(ABS(PHASEDIFF/2)) C C########################################################################
