character*130 line character*40 flname,FILENAME,outname,imagefile,rflfile character*4 ID(1000) LOGICAL EFLG real*4 S(1000),B(1000) WRITE(6,*)'PROGRAM TO SUMMARIZE PROTEIN LOG FILE (SCALE).' 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='SCALE.RSL',status='new', . CARRIAGECONTROL='LIST') C write(9,*)'Protein log file:',FILENAME write(6,*)'Protein log file:',FILENAME N2=0 30 read(2,31,END=900) line 31 format(a132) C write(6,*)line C write(6,*)line(8:19) if (line(8:19).NE.'FINAL SCALE-') GOTO 30 WRITE(6,*)'*****************************************************' decode(130,351,line)N C WRITE (6,*)'N=',N N1=N2+1 N2=N2+N 351 format(76x,I4) DO 40 I=1,4 40 read(2,31,END=900) line READ(2,361) ((ID(II),S(II),B(II)),II=N1,N2) 361 FORMAT(T7,A4,T18,F7.3,T33,F5.1,T51,A4,T62,F7.3, . T77,F5.1,T95,A4,T106,F7.3,T121,F5.1) DO 50 I=N1,N2 50 WRITE(6,361) ID(I),S(I),B(I) GOTO 30 900 close (unit=2) WRITE (9,*) 2 WRITE(9,*) N2 WRITE(9,*) 3 DO 60 I=1,N2 WRITE(9,*)ID(I) WRITE(9,61)S(I) 60 WRITE(9,61)B(I) 61 FORMAT (F7.3) close (unit=9) end C FINAL SCALE- AND TEMPERATURE FACTORS (AND THEIR ESTIMATED ERRORS) FOR 53 SOURCES C SCALING IS THEN DONE IN THE FOLLOWING WAY: F(SCAL) = F(UNSCAL) * S * EXP(-B*(SIN THETA/LAMBDA)**2) C C ID PARAM S (DS) B (DB) ID PARAM S (DS) B (DB) ID PARAM S (DS) B (DB) C C 5604 0 0: 1.000( 0.000) 0.0( 0.0) 5605 1 53: 1.140( 0.025) 7.5( 3.5) 5606 2 54: 1.246( 0.028) 12.6( 3.5) C 5607 3 55: 1.384( 0.031) 20.1( 3.5) 5608 4 56: 1.494( 0.034) 29.5( 3.6) 5609 5 57: 1.618( 0.037) 35.1( 3.6) C FINAL SCALE- AND TEMPERATURE FACTORS (AND THEIR ESTIMATED ERRORS) FOR 53 SOURCES c1234567890123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890 c0000000001111111111222222222233333333334444444444X0000000006000000000700000000080000000009000000000X000000000X000000000 c