freqchk ¶Ç´Â freqchk [chk file]
Write Hyperchem files?
freq2hyper --------------------------------------------------------------------------- #!/usr/local/bin/bash function error() { echo -e "$1" exit } # ¾Æ¹« ÀÎÀÚ°¡ ÁÖ¾îÁöÁö ¾ÊÀ¸¸é »ç¿ë¹æ¹ýÀ» Ãâ·ÂÇÏ°í ³¡³¿ [ $1 ] || error "USAGE : freq2hyper chk_file[.chk]"; FILE_ROOT="${1%.chk}" CHK=$FILE_ROOT.chk # ¸í·ÉÇà ÀÎÀÚ·Î ÁÖ¾îÁø chkÆÄÀÏÀÌ ÀÖ´ÂÁö °Ë»ç [ -f $CHK ] || error "$CHK ÆÄÀÏÀÌ ¾ø½À´Ï´Ù."; # chkchk : checkpoint ÆÄÀÏ¿¡ ´ëÇÑ Á¤º¸¸¦ ¾Ë·ÁÁÖ´Â Gaussian À¯Æ¿¸®Æ¼ # freq¿¡ ´ëÇÑ Á¤º¸°¡ ÀÖ´ÂÁö °Ë»çÇÑ´Ù. (chkchk $CHK | grep "Cartesian force constants present." > /dev/null) \ || error "$CHK ÆÄÀÏ¿¡ cartesian force constant¿¡ ´ëÇÑ Á¤º¸°¡ ¾ø½À´Ï´Ù.\nfrequency °è»êÀÌ ¸Â´ÂÁö È®ÀÎÇØ ÁֽʽÿÀ."; # freqchk : frequencyÁ¤º¸¸¦ »Ì¾Æ³»´Â Gaussian À¯Æ¿¸®Æ¼ # HyperChemÇü½ÄÀ¸·Î Ãâ·Â echo " ----------------------------------------------------------" echo -e "y\ny" | freqchk $CHK | tail +2 # »ý¼ºµÈ freqchk.* ÆÄÀÏÀ» ÁÖ¾îÁø À̸§À¸·Î º¯°æ mv freqchk.ent $FILE_ROOT.ent sed "s/freqchk.ent/$FILE_ROOT.ent/" freqchk.scr > $FILE_ROOT.scr rm -f freqchk.scr ---------------------------------------------------------------------------
formchk ¶Ç´Â formchk [chk file]