character*130 line character*40 flname,FILENAME,outname,imagefile,rflfile character*2 number character*10 base LOGICAL EFLG real*4 crysx,crysy,crysz,cella,cellc,beamx,beamy,oscstrt WRITE(6,*)'PROGRAM TO SUMMARIZE PROTEIN LOG FILE (SCALE/MEAN).' C WRITE(6,*)' MAKES A TABLE W 1 LINE FOR EACH ITERATION' C WRITE(6,*)' GIVING VALUES OF PARAMETERS AND OPTIMIZED VARIABLES' C WRITE(6,*)' TABLE IS WRITTEN TO FILE DENZO.PRM' C WRITE(6,*)' 920708' WRITE(6,*) 5 write(6,*)' Enter name of PROTEIN log file:' read(5,11) flname 11 format(a40) INQUIRE(FILE=flname, NAME=FILENAME,EXIST=EFLG) IF (.NOT.EFLG) GOTO 5 open(unit=2,file=flname,status='old',readonly,recl=132) c write(6,*)' Enter name for output file:' c read(5,11) outname open(unit=9,file='SCLMN.RSL',status='new') write(9,*)'Protein log file:',FILENAME write(6,*)'Protein log file:',FILENAME C write(9,17) C write(6,17) 17 format(' x-err y-err p-err crysx crysy crysz cella ', $ 'cellb beamx beamy rados angos xfx xfy xfxy', $ ' skew yscale') 30 read(2,31,END=900) line 31 format(a132) C write(6,*)line c write(6,*)line(:14) if (line(:13).EQ.'Limitation of') THEN WRITE(6,*)'*****************************************************' WRITE(9,*)'*****************************************************' write(6,*)line(:80) write(9,*)line(:80) GOTO 30 ENDIF if (line(:15).EQ.'Measurements of') THEN WRITE(6,*)'*****************************************************' WRITE(9,*)'*****************************************************' write(6,*)line(17:96) write(9,*)line(17:96) GOTO 30 ENDIF if (line(:21).EQ.'F(obs) of reflections') THEN WRITE(6,*)'*****************************************************' WRITE(9,*)'*****************************************************' write(6,*)line(:80) write(9,*)line(:80) GOTO 30 ENDIF if (line(11:14).EQ.'RR1=') THEN WRITE(6,*)'*****************************************************' WRITE(9,*)'*****************************************************' write(6,*)line(:80) write(9,*)line(:80) GOTO 30 ENDIF if (line(:14).EQ.'SCALE-AND TEMP') THEN WRITE(6,*)'*****************************************************' WRITE(9,*)'*****************************************************' write(6,*)line(:80) write(9,*)line(:80) 32 READ(2,31) LINE IF (LINE(:8).NE.'BEFORE/A') GOTO 32 write(6,*)line(:80) write(9,*)line(:80) READ(2,31) LINE write(6,*)line(:80) write(9,*)line(:80) GOTO 30 ENDIF C WRITE(6,*) LINE(31:42) if (line(31:42).EQ.'Reflection s') THEN WRITE(6,*)'*****************************************************' WRITE(9,*)'*****************************************************' write(6,*)line(:80) write(9,*)line(:80) DO 34 I=1,13 READ(2,31) LINE write(6,*)line(:80) 34 write(9,*)line(:80) GOTO 30 ENDIF GOTO 30 900 close (unit=2) close (unit=9) end cCrossfire y -0.010 shift 0.001 error 0.037 cCrossfire x 0.004 shift -0.001 error 0.037 cCrossfire xy -0.018 shift 0.000 error 0.057 cspots refined: 842 chi**2/#refl: x 1.46 y 1.31 pred. decrease: 0.005 * 842 = 4.1 cCrystal (mis)orientation angles: cCrysZ (beam) axis 29.949 shift 0.002 error 0.142 cX beam coord 90.625 shift -0.001 error 0.022 cY beam coord 88.866 shift 0.000 error 0.022 cMAR offset, radial -0.373 shift -0.001 error 0.089 cMAR offset, angular 0.003 shift 0.000 error 0.091 cReal space unit cell, a 214.01 b 214.01 c 358.89 c alpha 90.00 beta 90.00 gamma 120.00 cReciprocal unit cell, a* 0.005395 b* 0.005395 c* 0.002786 c shifts 0.000000 0.000001 c errors 0.000013 0.000012 c alpha* 90.00 beta* 90.00 gamma* 60.00 c cspots refined: 841 chi**2/#refl: x 1.53 y 1.32 pred. decrease: 0.028 * 841 = 23.7 cCrossfire y -0.010 shift 0.000 error 0.038 cCrossfire x 0.004 shift 0.000 error 0.038 cCrossfire xy -0.010 shift 0.007 error 0.057 cCrystal (mis)orientation angles: cCrysZ (beam) axis 29.944 shift 0.000 error 0.135 cCrysY (vertical) axis 29.018 shift 0.018 error 0.004 cCrysX (spindle) axis -13.293 shift -0.021 error 0.004 cX beam coord 90.623 shift -0.002 error 0.022 cY beam coord 88.867 shift 0.001 error 0.022 cRaw data file : bc26_001.image cSpots refined: 996 Chi**2/#refl: X 2.27 Y 2.56 Pred. decrease: 0.009 * 996 = 9.0 cSpot to weak for refiment when below sigma * 3.0000 cCrystal (mis)orientation angles: cCrysZ (beam) axis -68.489 shift -0.001 error 0.024 cCrysY (vertical) axis -30.990 shift 0.014 error 0.022 cCrysX (spindle) axis 26.003 shift 0.014 error 0.021 cCassette (mis)orientation angles: cCassZ (beam) axis 180.00 cCassY (vertical) axis 0.00000E+00 cCassX (spindle) axis 0.00000E+00 cFilm to crystal distance 350.00 cFilm rotation inside cassette 0.00000E+00 cX beam coord 90.693 shift 0.001 error 0.021 c123456789012345678901234567890123456789012345678901234567890 c0000000001111111111222222222233333333334444444444 cY beam coord 88.799 shift 0.001 error 0.020 ccMAR offset, radial 0.00000E+00 cMAR offset, angular 0.00000E+00 cReal space unit cell, a 217.41 b 217.41 c 378.15 cF(obs) of reflections will be ignored if F(obs) < 3.0*sigma(Fobs) c123456789012345678901234567890123456789012345678901234567890 c0000000001111111111222222222233333333334444444444 c