Reflection files format: Difference between revisions

Reflection files format (edit)

164 bytes removed , 16 July 2019

1,330

edits

@@ Line 202: / Line 202: @@
 <pre>
 ! reads cell, column labels, comment, and reflection data from LCF file - Kay Diederichs 7/2019 .
-! TODO - determine offset from data in 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:
@@ Line 215: / Line 214: @@
 ! program variables
-INTEGER :: i,offset
+INTEGER :: i
 CHARACTER :: string*120
 i=COMMAND_ARGUMENT_COUNT()
-IF (i/=2) STOP 'usage: lcf_dump <name.LCF> offset'
+IF (i/=1) STOP 'usage: lcf_dump <name.LCF>'
 ! read command line
 CALL GET_COMMAND_ARGUMENT(1,string)  ! expects LCF filename on command line
@@ Line 226: / Line 225: @@
 OPEN(1,FILE=string,ACCESS='STREAM',ACTION='READ',CONVERT='VAXG')
 WRITE(*,*) 'LCF file: ',TRIM(string)
-CALL GET_COMMAND_ARGUMENT(2,string)  ! expects OFFSET
-READ(string,*) offset
-WRITE(*,*) 'offset:',offset
 ! read header and cell
@@ Line 255: / Line 250: @@
 ! read column labels and comment
 string=''
-DO i=1,(offset-124)/16
+DO i=1,(header(8)+3)/4
    READ(1)string(1+(i-1)*4:i*4),separator
 END DO