Re: [ccp4bb]: amore problem

["Eleanor J. Dodson" <ccp4@ysbl.york.ac.uk>]

***  For details on how to be removed from this list visit the  ***
***          CCP4 home page http://www.ccp4.ac.uk         ***

Tommy Wang wrote:
> 
> ***  For details on how to be removed from this list visit the  ***
> ***          CCP4 home page http://www.ccp4.ac.uk         ***
> 
> Hi,
>         I got the following problem while running amore. Does anyone know what it
> means?
> 
>    98    0.11307E+06    0.87754E+05
>   100    0.41203E+05    0.56024E+05
>  Truncated Patterson Norms:    0.39794E+05    0.19799E+05
>  > S/R FUORI < STEP MISMATCH:     1.765     1.765
> <B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
>  AMORE:   > s/r fuori < step mismatch:
>  Times: User:    1140.3s System:    0.3s Elapsed:   57:12
> </pre>
> <!--SUMMARY_END--></FONT></B>
> <B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
> </html>
> <!--SUMMARY_END--></FONT></B>


 This seems to be a rounding error - some poor code here!

Line 5210  amore from ccp4-4.2
      IF (FIRST) THEN
        GMAX = 360.0/NSYM2
        AMAX = 360.0/NSYM1
        STEP = GMAX/NG
C        IF (STEP.NE.AMAX/NA) GO TO 80
        IF (ABS(STEP-AMAX/NA) .GE.0.01) GO TO 80
C
......
C
   80 WRITE (6,FMT=6008) GMAX/NG,AMAX/NA
C
....
 6008 FORMAT (' > S/R FUORI < STEP MISMATCH:',2F10.3)


Log file: 
 > S/R FUORI < STEP MISMATCH:     1.765     1.765

 It gives this error message if GMAX/NG is not equal to AMAX/NA.

However your log file shows they are to 3 decimal places anyway so try
the above change and see if that works.

Eleanor