Initial revision
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482
difrac/centre.f
Normal file
482
difrac/centre.f
Normal file
@@ -0,0 +1,482 @@
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C-----------------------------------------------------------------------
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C Routine to align one circle by accumulating a distribution
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C of intensity values against degrees & then
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C finding the median of the distribution.
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C-----------------------------------------------------------------------
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SUBROUTINE CENTRE (DX,ANG,ISLIT)
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INCLUDE 'COMDIF'
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DIMENSION XA(100),YA(100),AN(4),ST(4),ANG(4)
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CHARACTER ANGLE(3)*6
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DATA ANGLE/'2theta','Omega','Chi'/
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INTEGER IRUPT
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NATT = 0
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C-----------------------------------------------------------------------
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C If CAD-4 call the scan fitting version of the routine
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C-----------------------------------------------------------------------
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IF (DFMODL .EQ. 'CAD4') THEN
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CALL CADCEN (ISLIT)
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NATT = 0
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CALL ANGSET (THETA,OMEGA,CHI,PHI,NATT,IERR)
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ANG(1) = THETA
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ANG(2) = OMEGA
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ANG(3) = CHI
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ANG(4) = PHI
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RETURN
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ENDIF
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C-----------------------------------------------------------------------
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C Get the starting values for the angles & set up the working ranges
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C-----------------------------------------------------------------------
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100 CALL ANGET (ST(1),ST(2),ST(3),ST(4))
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IF (KI .EQ. 'ST') N = 1
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IF (KI .EQ. 'SO') N = 2
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IF (KI .EQ. 'SC') N = 3
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ICHI = 0
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IF (ST(3) .GE. 350.0 .OR. ST(3) .LE. 10.0) ICHI = 1
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IPHI = 0
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IF (ST(4) .GE. 350.0 .OR. ST(4) .LE. 10.0) IPHI = 1
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IA = 0
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ISTEP = -1
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I = 50
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MAX = -1000000
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MIN = 1000000
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C-----------------------------------------------------------------------
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C Step forwards or backwards on the appropriate circle, count & store
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C-----------------------------------------------------------------------
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110 D1 = DX*(I - 50)
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IF (N .EQ. 1) D2 = -0.5*D1
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IF (N .EQ. 2) D2 = 0.5*D1
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DO 120 J = 1,4
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AN(J) = ST(J)
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120 CONTINUE
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AN(N) = AN(N) + D1
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CALL MOD360 (AN(N))
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IF (N .EQ. 1) THEN
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AN(2) = AN(2) + D2
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CALL MOD360 (AN(2))
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ENDIF
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IF (N .EQ. 2) THEN
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AN(1) = AN(1) + D2
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CALL MOD360 (AN(1))
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ENDIF
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IF (N .EQ. 3) AN(4) = ST(4)
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CALL ANGSET (AN(1),AN(2),AN(3),AN(4),IA,IC)
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IF (IC .NE. 0) THEN
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WRITE (COUT,10000)
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CALL GWRITE (ITP,' ')
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KI = 'FF'
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RETURN
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ENDIF
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CALL CTIME (PRESET,COUNT)
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CALL KORQ(IRUPT)
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IF(IRUPT .NE. 1) THEN
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WRITE (COUT,10000)
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CALL GWRITE (ITP,' ')
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KI = 'FF'
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RETURN
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ENDIF
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CALL ANGET (AN(1),AN(2),AN(3),AN(4))
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CALL RANGE (ICHI,IPHI,AN)
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XA(I) = AN(N)
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IF (COUNT .LT. 1) THEN
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YA(I) = 0
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GO TO 110
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ENDIF
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YA(I) = COUNT
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IF (COUNT .GT. MAX) THEN
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MAX = COUNT
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IMAX = I
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ENDIF
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IF (COUNT .LT. MIN) MIN = COUNT
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IF (COUNT .GT. AFRAC*MAX) THEN
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I = I + ISTEP
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IF (I .GE. 1 .AND. I .LE. 100) GO TO 110
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ENDIF
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C-----------------------------------------------------------------------
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C Sort out what happened on the low angle side (ISTEP = -1)
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C
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C There are 4 situations to take care of on the low angle side.
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C 1. The peak is at the low angle extremity. Move and try again.
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C 2. There is no significant low angle peak.
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C 3. The peak behaves normally and the peak straddles the centre of
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C the search range, i.e. I = 50 is in the peak.
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C 1. The peak is at the low angle extremity. Move and try again.
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C-----------------------------------------------------------------------
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IF (ISTEP .EQ. -1) THEN
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ILOW = I
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C-----------------------------------------------------------------------
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C Case 1. Peak is at the low angle extremity. Start again.
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C-----------------------------------------------------------------------
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IF (IMAX .EQ. 1 .AND. AFRAC*MAX .GT. MIN) GO TO 100
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C-----------------------------------------------------------------------
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C Cases 2 and 3. No significant peak or normal peak.
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C In either case do the high angle side.
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C-----------------------------------------------------------------------
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IF (I .LT. 1 .OR. YA(50) .GE. AFRAC*MAX) THEN
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ISTEP = 1
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NBOT = I
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I = 51
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GO TO 110
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ENDIF
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C-----------------------------------------------------------------------
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C Case 4. Peak is all on low angle side.
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C ILOW is where the peak ended, find where it started.
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C-----------------------------------------------------------------------
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IF (YA(50) .LT. AFRAC*MAX) THEN
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DO 130 ISRCH = 1,50
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JSRCH = 51-ISRCH
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IF (YA(JSRCH) .GT. AFRAC*MAX) THEN
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NTOP = JSRCH
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NBOT = ILOW
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GO TO 200
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ENDIF
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130 CONTINUE
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NTOP = JSRCH
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NBOT = ILOW
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GO TO 200
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ENDIF
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ENDIF
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C-----------------------------------------------------------------------
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C Sort out what happened on the high angle side. (ISTEP = 1)
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C
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C Again there are 4 cases to take care of
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C 1. The peak is at the high angle extremity. Move and try again.
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C 2. There is no significant high angle peak. This can only occur
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C after case 1 on the low side, i.e. there is no peak at all.
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C 3. It is a normal peak continuing from the low angle case 2.
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C 4. Peak is all on the high angle side.
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C IHIGH is where the peak ended, find where it started.
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C-----------------------------------------------------------------------
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IF (ISTEP .EQ. 1) THEN
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IHIGH = I
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C-----------------------------------------------------------------------
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C Case 1. Peak is at the high angle extremity. Start again.
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C-----------------------------------------------------------------------
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IF (IMAX .EQ. 100 .AND. AFRAC*MAX .GT. MIN) GO TO 100
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C-----------------------------------------------------------------------
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C Case 2. There is no significant peak.
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C-----------------------------------------------------------------------
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IF (ILOW .LT. 1 .OR. IHIGH .GT. 100) THEN
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WRITE (COUT,11000) ANGLE(N),ILOW,IHIGH
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CALL GWRITE (ITP,' ')
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KI = 'FF'
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RETURN
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ENDIF
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C-----------------------------------------------------------------------
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C Case 3. Normal peak.
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C-----------------------------------------------------------------------
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IF (YA(50) .GE. AFRAC*MAX) THEN
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NTOP = I - 1
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C-----------------------------------------------------------------------
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C Case 4. Peak is all on the high angle side.
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C-----------------------------------------------------------------------
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ELSE
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DO 140 ISRCH = 50,100
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IF (YA(ISRCH) .GT. AFRAC*MAX) THEN
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NTOP = IHIGH - 1
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NBOT = ISRCH - 1
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GO TO 200
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ENDIF
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140 CONTINUE
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NTOP = IHIGH - 1
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NBOT = ISRCH - 1
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ENDIF
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ENDIF
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C-----------------------------------------------------------------------
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C Find the median of the distribution
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C-----------------------------------------------------------------------
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200 AREA = 0.0
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IF (NBOT .LT. 1 .OR. NTOP .GT. 100 .OR. MAX .LE. 25) THEN
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WRITE (COUT,11000) ANGLE(N),NBOT,NTOP,MAX
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CALL GWRITE (ITP,' ')
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KI = 'FF'
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RETURN
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ENDIF
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DO 210 I = NBOT,NTOP
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AREA = AREA + (XA(I+1) - XA(I))*(YA(I+1) + YA(I))*0.25
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210 CONTINUE
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S = 0.0
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DO 220 I = NBOT,NTOP
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S = S + (XA(I+1) - XA(I))*(YA(I+1) + YA(I))*0.5
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IF (S .GT. AREA) GO TO 230
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220 CONTINUE
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230 S = S - 0.5*(XA(I+1) - XA(I))*(YA(I+1) + YA(I))
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C-----------------------------------------------------------------------
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C The centre is now in the Ith strip
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C-----------------------------------------------------------------------
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DA = AREA - S
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C-----------------------------------------------------------------------
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C Get the slope of the Ith strip & solve for X at AREA/2
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C-----------------------------------------------------------------------
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IF (YA(I+1) .EQ. YA(I)) THEN
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XCENT = XA(I) + DA/YA(I)
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ELSE
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S = (YA(I+1) - YA(I))/(XA(I+1) - XA(I))
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IF ((YA(I)*YA(I) + 2.0*S*DA) .LE. 0) THEN
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WRITE (COUT,12000)
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$ NBOT,NTOP,I,(XA(III),YA(III),III = NBOT,NTOP)
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CALL GWRITE (ITP,' ')
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KI = 'FF'
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RETURN
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ENDIF
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DISC = SQRT(YA(I)*YA(I) + 2.0*S*DA)
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XCENT = XA(I) + (DISC - YA(I))/S
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ENDIF
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C-----------------------------------------------------------------------
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C Put the answer in the correct range
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C N = 1 2THETA; N = 2 Omega; N = 3 Chi; N = 4 Phi.
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C-----------------------------------------------------------------------
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IF (N .EQ. 1) THEN
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DA = XCENT - ST(1)
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ST(1) = XCENT
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ST(2) = ST(2) - 0.5*DA
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CALL MOD360 (ST(2))
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ANG(2) = ST(2)
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C-----------------------------------------------------------------------
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C OMEGA range
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C-----------------------------------------------------------------------
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ELSE IF (N .EQ. 2) THEN
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DA = ST(2) + 180
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IF (DA .GE. 360) DA = DA - 360
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DA = XCENT - DA
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ST(1) = ST(1) + 0.5*DA
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CALL MOD360 (ST(1))
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XCENT = XCENT - 180.0
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CALL MOD360 (XCENT)
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ST(N) = XCENT
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C-----------------------------------------------------------------------
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C CHI range
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C-----------------------------------------------------------------------
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ELSE IF (N .EQ. 3) THEN
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XCENT = XCENT - ICHI*180.0
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CALL MOD360 (XCENT)
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ST(N) = XCENT
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C-----------------------------------------------------------------------
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C PHI range
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C-----------------------------------------------------------------------
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ELSE IF (N .EQ. 4) THEN
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XCENT = XCENT - IPHI*180.0
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CALL MOD360 (XCENT)
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ST(N) = XCENT
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ENDIF
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C-----------------------------------------------------------------------
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C Set angles to the max values
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C-----------------------------------------------------------------------
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CALL ANGSET (ST(1),ST(2),ST(3),ST(4),IA,IC)
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ANG(N) = ST(N)
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IF (N .NE. 4) ANG(4) = ST(4)
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KI = ' '
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RETURN
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10000 FORMAT (' Real Collision in routine CENTRE')
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11000 FORMAT (' Alignment Failure on ',A,'. NBOT, NTOP',2I4,' MAX',I6)
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12000 FORMAT (3I6,/,(10F10.4))
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END
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C-----------------------------------------------------------------------
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C Subroutine to do a fine (1) or coarse (0) centreing on a specified
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C circle for the CAD4 using the routine GENSCN.
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C Different for the 2theta circle.
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C-----------------------------------------------------------------------
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SUBROUTINE CADCEN (ISLIT)
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INCLUDE 'COMDIF'
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ICPSMX = 25000
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C-----------------------------------------------------------------------
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C Set the attenuator if necessary
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C-----------------------------------------------------------------------
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TIME = 1.0
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CALL CTIME (TIME,COUNT)
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IF (COUNT .GT. ICPSMX .AND. NATT .EQ. 0) THEN
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NATT = 1
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COUNT = COUNT/ATTEN(2)
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CALL ANGSET (THETA,OMEGA,CHI,PHI,NATT,IERR)
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ENDIF
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C-----------------------------------------------------------------------
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C 2Theta circle (and chi)
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C After the initial omega/2theta scan, this completes the alignment
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C for a CAD-4 machine
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C 1. Scans with the + 45deg slit;
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C 2. Scans with the - 45deg slit;
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C 3. Works out the 2theta & chi corrections via EULKAP.
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C-----------------------------------------------------------------------
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C write (lpt,99999) ki,theta,omega,chi,phi
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C99999 format (' Before ',a,2x,4f8.3)
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IF (KI .EQ. 'ST') THEN
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SSPEED = 10
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IF (COUNT .LT. 2000) SSPEED = 5.0
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IF (COUNT .LT. 1000) SSPEED = 2.5
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IF (COUNT .LT. 400) SSPEED = 1.0
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ICIRCLE = 1
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NPTS = 50
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WIDTH = 2.5
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STEP = WIDTH/NPTS
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ISLIT = 3
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CALL GENSCN (ICIRCLE,SSPEED,STEP,NPTS,ISLIT,ICOL)
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CALL PFIT (NPTS,BEST)
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ISLIT = 0
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IF (KI .EQ. 'FF') GO TO 200
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FIRST = BEST*STEP
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CALL ANGSET (THETA,OMEGA,CHI,PHI,NATT,IERR)
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ISLIT = 4
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CALL GENSCN (ICIRCLE,SSPEED,STEP,NPTS,ISLIT,ICOL)
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CALL PFIT (NPTS,BEST)
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ISLIT = 0
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IF (KI .EQ. 'FF') GO TO 200
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SECOND = STEP*BEST
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DELTAC = 0.5*(FIRST - SECOND)/(2.0*SIN(0.5*THETA/DEG))
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CHI = CHI - DELTAC
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ISLIT = 0
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IF (ABS(DELTAC) .GE. 1.0) ISLIT = 1
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THETA = THETA + 0.5*(FIRST + SECOND)
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OMEGA = OMEGA - 0.25*(FIRST + SECOND)
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ENDIF
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C-----------------------------------------------------------------------
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C Omega circle
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C-----------------------------------------------------------------------
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IF (KI .EQ. 'SO') THEN
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ICIRCLE = 2
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NPTS = 50
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STEP = 1.0/NPTS
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SSPEED = 5
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120 CALL GENSCN (ICIRCLE,SSPEED,STEP,NPTS,ISLIT,ICOL)
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CALL PFIT (NPTS,BEST)
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IF (KI .EQ. 'BO' .OR. KI .EQ. 'TO') THEN
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IF (KI .EQ. 'BO') OFF = -0.5
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IF (KI .EQ. 'TO') OFF = 0.5
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OMEGA = OMEGA + OFF
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KI = 'SO'
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CALL ANGSET (THETA,OMEGA,CHI,PHI,NATT,ICOL)
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GO TO 120
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ENDIF
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IF (KI .EQ. 'FF') GO TO 200
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OMEGA = OMEGA + STEP*BEST
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ENDIF
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C-----------------------------------------------------------------------
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C Chi (Kappa) circle
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C-----------------------------------------------------------------------
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IF (KI .EQ. 'SC') THEN
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ICIRCLE = 3
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NPTS = 50
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STEP = 5.0/NPTS
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SSPEED = 20
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CALL GENSCN (ICIRCLE,SSPEED,STEP,NPTS,ISLIT,ICOL)
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CALL PFIT (NPTS,BEST)
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IF (KI .EQ. 'FF') RETURN
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OMEGA = OMEGA + THETA/2.0
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CALL EULKAP (0,OMEGA,CHI,PHI,OMK,RKA,PHIK,ICOL)
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RKA = RKA + STEP*BEST
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CALL EULKAP (1,OMEGA,CHI,PHI,OMK,RKA,PHIK,ICOL)
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OMEGA = OMEGA - THETA/2.0
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ENDIF
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C-----------------------------------------------------------------------
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C Phi circle
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C-----------------------------------------------------------------------
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IF (KI .EQ. 'SP') THEN
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ICIRCLE = 4
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NPTS = 50
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STEP = 4.0/NPTS
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SSPEED = 10
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130 CALL GENSCN (ICIRCLE,SSPEED,STEP,NPTS,ISLIT,ICOL)
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CALL PFIT (NPTS,BEST)
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IF (KI .EQ. 'BO' .OR. KI .EQ. 'TO') THEN
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IF (KI .EQ. 'BO') OFF = -2.0
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IF (KI .EQ. 'TO') OFF = 2.0
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PHI = PHI + OFF
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KI = 'SP'
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CALL ANGSET (THETA,OMEGA,CHI,PHI,NATT,ICOL)
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GO TO 130
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ENDIF
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IF (KI .EQ. 'FF') GO TO 200
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PHI = PHI + STEP*BEST
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ENDIF
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C-----------------------------------------------------------------------
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C Omega/2theta circles
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C-----------------------------------------------------------------------
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IF (KI .EQ. 'WT') THEN
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ICIRCLE = 5
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NPTS = 50
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STEP = 4.0/NPTS
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SSPEED = 20
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140 CALL GENSCN (ICIRCLE,SSPEED,STEP,NPTS,ISLIT,ICOL)
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CALL PFIT (NPTS,BEST)
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IF (KI .EQ. 'BO' .OR. KI .EQ. 'TO') THEN
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IF (KI .EQ. 'BO') OFF = -2.0
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IF (KI .EQ. 'TO') OFF = 2.0
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THETA = THETA + OFF
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OMEGA = OMEGA + 0.5*OFF
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KI = 'WT'
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CALL ANGSET (THETA,OMEGA,CHI,PHI,NATT,ICOL)
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GO TO 140
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ENDIF
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IF (KI .EQ. 'FF') RETURN
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THETA = THETA + STEP*BEST
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ENDIF
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200 CONTINUE
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C write (LPT,99998) ki,theta,omega,chi,phi
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C99998 format (' After ',a,2x,4f8.3)
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RETURN
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END
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C-----------------------------------------------------------------------
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C Subroutine to find the centroid of the ACOUNT distribution
|
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C-----------------------------------------------------------------------
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SUBROUTINE PFIT (NPTS,BEST)
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INCLUDE 'COMDIF'
|
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DIMENSION TCOUNT(NSIZE)
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EQUIVALENCE (ACOUNT(9*NSIZE+1), TCOUNT(1))
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C-----------------------------------------------------------------------
|
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C Find the maximum point
|
||||
C-----------------------------------------------------------------------
|
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MAX = 0
|
||||
SUM = 0.0
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||||
DO 100 I = 1,NPTS
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IF (TCOUNT(I) .GT. MAX) THEN
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MAX = TCOUNT(I)
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IMAX = I
|
||||
ENDIF
|
||||
SUM = SUM + TCOUNT(I)
|
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100 CONTINUE
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||||
IF (MAX .LE. 10) THEN
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||||
KI = 'FF'
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||||
GO TO 200
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||||
ENDIF
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||||
C-----------------------------------------------------------------------
|
||||
C Find the half-height points on either side
|
||||
C-----------------------------------------------------------------------
|
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DO 110 I = IMAX,1,-1
|
||||
IF (TCOUNT(I) .LT. MAX/2) THEN
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NBOT = I
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||||
GO TO 120
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||||
ENDIF
|
||||
110 CONTINUE
|
||||
KI = 'BO'
|
||||
BEST = IMAX - NPTS/2
|
||||
GO TO 200
|
||||
120 DO 130 I = IMAX,NPTS
|
||||
IF (TCOUNT(I) .LT. MAX/2) THEN
|
||||
NTOP = I
|
||||
GO TO 140
|
||||
ENDIF
|
||||
130 CONTINUE
|
||||
KI = 'TO'
|
||||
BEST = IMAX - NPTS/2
|
||||
GO TO 200
|
||||
C-----------------------------------------------------------------------
|
||||
C Find the point of half sum between NBOT and NTOP
|
||||
C-----------------------------------------------------------------------
|
||||
140 SUM = 0.0
|
||||
DO 150 I = NBOT,NTOP
|
||||
SUM = SUM + TCOUNT(I)
|
||||
150 CONTINUE
|
||||
HALF = 0.0
|
||||
DO 160 I = NBOT,NTOP
|
||||
HALF = HALF + TCOUNT(I)
|
||||
IF (HALF .GT. SUM/2.0) GO TO 170
|
||||
160 CONTINUE
|
||||
170 FRACX = (SUM/2.0 - HALF + TCOUNT(I))/TCOUNT(I)
|
||||
BEST = I - 1 + FRACX - NPTS/2 - 0.5
|
||||
200 CONTINUE
|
||||
C IF (KI .EQ. 'FF' .OR. KI .EQ. 'TO' .OR. KI .EQ. 'BO') THEN
|
||||
C write (LPT,99999) KI,imax,max,nbot,ntop,(tcount(i),i=1,50)
|
||||
C ENDIF
|
||||
C99999 format (' imax,max,nbot,ntop',A,4i6/(10f7.0))
|
||||
RETURN
|
||||
END
|
||||
|
||||
|
||||
Reference in New Issue
Block a user