Content-Length: 1195 | pFad | http://xray.uky.edu/Resources/scripts/xpgrow
#!/usr/bin/expect # # (c) Sean Parkin 2019/07/29: xpgrow # # An expect script that automates the XP commands FMOL & GROW in order to create # a complete molecule for those structures where the asymmetric unit consists of # just part of the whole. The script was written in response to a request on the # Bruker-AXS listserve for a scriptable command-line tool to 'GROW' a structure. # # Xpgrow READs in a specified *.res file, then issues the FMOL and GROW commands # and saves it as a new *.ins file. The syntax ought to be obvious enough. Note # that xpgrow assumes that the XP executable is named 'xpx' (change as needed). # # 'Expect' is an extension of Tcl, and is the work of Don Libes at the NIST. # # Note: If you want to see the bypassed XP interactive blurbage scrolling up the # screen, just comment out the next line. log_user 0 set filename [lindex $argv 0] spawn xpx expect "XP>> " { send "read $filename\r" } expect "XP>> " { send "fmol\r" } expect "XP>> " { send "grow\r" } expect "XP>> " { send "fmol\r" } expect "XP>> " { send "file $filename\r" } expect ".res]:" { send "\r" } expect "XP>> " { send "exit\r" } expect " " { send "\r" }Fetched URL: http://xray.uky.edu/Resources/scripts/xpgrow
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