- Improved centering in DIFRAC

- Fixed a bug in UserWait
- Improved scan message in scancom
- Added zero point correction in lin2ang
- fixed an issue with uuencoded messages

difrac/centre.f

@@ -2,14 +2,23 @@ C-----------------------------------------------------------------------
 C  Routine to align one circle by accumulating a distribution
 C   of intensity values against degrees & then
 C   finding the median of the distribution.
+C
+C  Modifications: Mark Koennecke, April 2000
+C  Added code for doing PH optimizations as well.
+C  Added code for monitoring the centering process as well.
+C  When a peak is not found, drive back to start and give an FP error 
+C  code instead of an FF. Then the alignement of another circle
+C  might resolve the issue.
 C-----------------------------------------------------------------------
       SUBROUTINE CENTRE (DX,ANG,ISLIT)
       INCLUDE 'COMDIF'
       DIMENSION XA(100),YA(100),AN(4),ST(4),ANG(4)
-      CHARACTER ANGLE(3)*6
-      DATA ANGLE/'2theta','Omega','Chi'/
+      CHARACTER ANGLE(4)*6
+      DATA ANGLE/'2theta','Omega','Chi','PH'/
       INTEGER IRUPT
       NATT = 0
+C------- a debug flag! Set to 0 for no debug output
+      IDEBUG = 1
 C-----------------------------------------------------------------------
 C  If CAD-4 call the scan fitting version of the routine
 C-----------------------------------------------------------------------
@@ -30,6 +39,7 @@ C-----------------------------------------------------------------------
       IF (KI .EQ. 'ST') N = 1
       IF (KI .EQ. 'SO') N = 2
       IF (KI .EQ. 'SC') N = 3
+      IF (KI .EQ. 'SP') N = 4
       ICHI = 0
       IF (ST(3) .GE. 350.0 .OR. ST(3) .LE. 10.0) ICHI = 1
       IPHI = 0
@@ -67,6 +77,11 @@ C-----------------------------------------------------------------------
         RETURN
       ENDIF
       CALL CCTIME (PRESET,COUNT)
+      IF(IDEBUG .EQ. 1)THEN
+        WRITE(COUT,20000),AN(1),AN(2),AN(3),AN(4),COUNT
+20000   FORMAT('TH = ',F8.2,' OM = ',F8.2,' CH = ',F8.2,' PH = ' F8.2,
+     &        ' CTS = ', F8.2)
+      ENDIF 
       CALL KORQ(IRUPT)
       IF(IRUPT .NE. 1) THEN
         WRITE (COUT,10000)
@@ -154,11 +169,18 @@ C-----------------------------------------------------------------------
         IF (IMAX .EQ. 100 .AND. AFRAC*MAX .GT. MIN) GO TO 100
 C-----------------------------------------------------------------------
 C  Case 2. There is no significant peak.
+C
+C  Modified: Drive back to start positions. So that other circle centering
+C  will not fail.
+C  Modified error code to give an FP in order to decide between 
+C  interrupt and bad peak.
+C  Mark Koennecke, April 2000
 C-----------------------------------------------------------------------
         IF (ILOW .LT. 1 .OR. IHIGH .GT. 100) THEN
           WRITE (COUT,11000) ANGLE(N),ILOW,IHIGH
           CALL GWRITE (ITP,' ')
-          KI = 'FF'
+          KI = 'FP'
+          CALL ANGSET(ST(1),ST(2),ST(3),ST(4),IA,IC)
           RETURN
         ENDIF
 C-----------------------------------------------------------------------