C- READ 1024 BYTES AT A TIME. C- READ INTO ARRAY COMMON WITH 256 REAL*4, 256 INT*4, 1 BYTE STRINGS C- PICK OUT THE VALUES FOR A CCP4 DENSITY MAP, BE THEY CHARACTER, INTEGER, C- OR REAL (DENSITIES ARE REAL). CHARACTER*1 BLINE(1024) CHARACTER*36 RECLINE(30) EQUIVALENCE (RECLINE(1),BLINE(1)) real*4 rline(256),TCELL(6),CELL(6) REAL*4 RMX(3,3),RMY(3,3),RMZ(3,3),TEMP(3,3),PROD(3,3),X1(3),X2(3) EQUIVALENCE (RLINE(1),BLINE(1)),(TCELL(1),RLINE(11)) INTEGER*4 LINT(256),ITRANS(3) EQUIVALENCE (LINT(1),BLINE(1)) CHARACTER*80 TTITLE,TITLE,TSYMTRY,SYMTRY EQUIVALENCE (TTITLE,RLINE(57)) EQUIVALENCE (TSYMTRY,RLINE(1)) CHARACTER*50 INFILE,OUTFILE,FILENAME LOGICAL*1 INSIDE DIMENSION RMAP(210,72,288) cc******DIMENSION RMAP(NMED,NSLOW,NFAST) FOR INPUT MAP!!! CC******CHANGE 2 PLACES BELOW IN IF BLOCK IF CHANGED HERE! WRITE(6,1001) 1001 FORMAT(//' PROGRAM TO READ CCP4 MAP FILES') 5 WRITE(6,1002) 1002 FORMAT(/'$Input filename (CR to quit): ') READ(5,1003) INFILE 1003 FORMAT(A) C IF (INFILE(:5).EQ.' ') STOP C INQUIRE(FILE=INFILE, NAME=FILENAME,EXIST=EFLG) C IF (.NOT.EFLG) GOTO 5 OPEN (UNIT=2,FILE=INFILE,STATUS='OLD',FORM='UNFORMATTED') READ(2)(RLINE(I),I=1,256) NFAST=LINT(1) NMED=LINT(2) NSLOW=LINT(3) maptype=LINT(4) nsfast=lint(5) nsmed=lint(6) nsslow=lint(7) DO 290 I=1,6 290 CELL(I)=TCELL(I) C These dimensions are sampling dimensions, corresp to full unit cell: NX=LINT(8) NY=LINT(9) NZ=LINT(10) iaxfast=lint(17) iaxmed=lint(18) iaxslow=lint(19) dmin=rline(20) dmax=rline(21) dmean=rline(22) nsg=lint(23) nmyst=lint(24) ddev=RLINE(55) ntitle=lint(56) TITLE=TTITLE WRITE(6,*)'NFAST, MEDIUM, SLOW=',NFAST,NMED,NSLOW IF ((NFAST.GT.288).OR.(NMED.GT.210).OR.(NSLOW.GT.72)) THEN STOP 'DIMENSIONED FOR 288,210,72!' ENDIF WRITE(6,*)'MAP TYPE=',MAPTYPE WRITE(6,*)'START (FAST, MED, SLOW)=',NSFAST,NSMED,NSSLOW WRITE(6,*)'CELL: ',(CELL(I),I=1,6) WRITE(6,*)'SAMPLING(NX, NY, NZ)=',NX, NY, NZ WRITE(6,*)'AXIS PERMUTAION (FAST, SLOW, MEDIUM)=',IAXFAST, & IAXMED,IAXSLOW WRITE(6,*)'DMIN, DMAX, DMEAN, DDEV=',DMIN,DMAX,DMEAN,DDEV WRITE(6,*)'SPACE GROUP #',NSG WRITE(6,*)'NUMBER OF TITLES:',NTITLE WRITE(6,*) TITLE READ(2)(RLINE(I),I=1,256) SYMTRY=TSYMTRY WRITE(6,*)SYMTRY II=21 DO 325 J=1,NSLOW C WRITE(6,*)'SECTION ',J DO 300 I=1,NMED DO 300 K=1,NFAST IF (II.GT.256) THEN READ(2,END=1900)(RLINE(IJ),IJ=1,256) II=1 ENDIF RMAP(I,J,K)=RLINE(II) C I,J,K CORRESPOND TO X,Y,Z, OR NMED, NSLOW, NFAST 300 II=II+1 325 CONTINUE 380 CLOSE(UNIT=2) C NOW WE HAVE THE WHOLE MAP IN MEMORY! C PREPARE SOME THINGS: C READ TRANSLATION WRITE(6,*)'ENTER X,Y,Z ELEMENTS OF TRANSLN (IN PIXELS)', @ ' TO BE APPLIED:' WRITE(6,*)'THESE WILL BE ASSUMED TO BE ALONG NMED, NSLOW, NFAST!' WRITE(6,*)'USE ONLY POSITIVE TRANSLATIONS.' READ(5,*) (ITRANS(I),I=1,3) OPEN (UNIT=3,FILE='TRANS.MAP',STATUS='NEW',FORM='UNFORMATTED', & RECL=256, RECORDTYPE='FIXED', CARRIAGECONTROL='NONE') DO 400 I=1,256 400 RLINE(I)=0 LINT(1)=NFAST LINT(2)=NMED LINT(3)=NSLOW LINT(4)=maptype lint(5)=nsfast lint(6)=nsmed lint(7)=nsslow LINT(8)=NX LINT(9)=NY LINT(10)=NZ DO 490 I=1,6 490 TCELL(I)=CELL(I) lint(17)=iaxfast lint(18)=iaxmed lint(19)=iaxslow rline(20)=dmin rline(21)=dmax rline(22)=dmean lint(23)=nsg lint(24)=nmyst rline(55)=ddev lint(56)=ntitle TTITLE=TITLE WRITE(3)(RLINE(I),I=1,256) DO 493 I=1,20 493 RLINE(I)=0 TSYMTRY=SYMTRY II=21 DO 1500 J=1,NSLOW J2=J-ITRANS(2) IF (J2.LT.1) J2=J2+NSLOW C WRITE(6,*) WRITE(6,*)'SECTION ',J,J2 DO 1500 I=1,NMED I2=I-ITRANS(1) IF (I2.LT.1) I2=I2+NMED DO 1500 K=1,NFAST K2=K-ITRANS(3) IF (K2.LT.1) K2=K2+NFAST IF (II.GT.256) THEN WRITE(3)(RLINE(IJ),IJ=1,256) II=1 ENDIF C GET A VALUE FOR THE NEXT (I,J,K'TH) PIXEL RLINE(II)=RMAP(I2,J2,K2) 1500 II=II+1 WRITE(3)(RLINE(I),I=1,256) CLOSE(UNIT=3) STOP 'NORMAL END' 1900 STOP 'END OF FILE BEFORE END OF MAP' END C STILL NEED TO APPLY SYMETRY OPERATIONS! USE ANOTHER PROGRAM, READ IN THE MAP ALL INTO MEMORY, C STEP THROUGH THE PIXELS OF ONE ASU. FOR EACH PIXEL, EXAMINE ALL EQUIVLENT PIXELS. SET ALL TO VALUE OF DENSEST. C ONLY ONE OF THE EQUIV PIXELS SHOULD HAVE ANY DENSITY BEFORE THIS?