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Reflection files format: Difference between revisions
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→LCF
(→LCF: get ncol from header) |
(→LCF) |
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<pre> | <pre> | ||
! reads cell, column labels, comment, and reflection data from LCF file - Kay Diederichs 7/2019 . | ! reads cell, column labels, comment, and reflection data from LCF file - Kay Diederichs 7/2019 . | ||
! TODO - determine | ! TODO - determine offset from data in file | ||
! Nota bene - symmetry i.e. space group seemingly not stored in LCF file | ! Nota bene - symmetry i.e. space group seemingly not stored in LCF file | ||
! reading VAX format is easy with the ifort compiler since it understands VAX REAL format: | ! reading VAX format is easy with the ifort compiler since it understands VAX REAL format: | ||
| Line 229: | Line 229: | ||
CALL GET_COMMAND_ARGUMENT(2,string) ! expects OFFSET | CALL GET_COMMAND_ARGUMENT(2,string) ! expects OFFSET | ||
READ(string,*) offset | READ(string,*) offset | ||
WRITE(*,*) ' | WRITE(*,*) 'offset:',offset | ||
! read header and cell | ! read header and cell | ||
| Line 235: | Line 235: | ||
WRITE(*,'(a,8(i0,1x))') ' header: ',header | WRITE(*,'(a,8(i0,1x))') ' header: ',header | ||
! the following code determines ncol according to lcflib.f line 1534ff: | |||
IF (header(1) /= -32768) STOP 'error - first header item is not -32768' | IF (header(1) /= -32768) STOP 'error - first header item is not -32768' | ||
IF (header(5) == -12) THEN | IF (header(5) == -12) THEN | ||
| Line 244: | Line 245: | ||
IF (ncol<0 .OR. ncol>100) STOP 'error - could not determine ncol' | IF (ncol<0 .OR. ncol>100) STOP 'error - could not determine ncol' | ||
END IF | END IF | ||
WRITE(*,'(a,i0 | WRITE(*,'(a,i0)') ' ncol: ',ncol | ||
ALLOCATE(refdat(ncol)) | ALLOCATE(refdat(ncol)) | ||