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ÔÚCASTEPϽ¨Á¢ºÃ½á¹¹Ä£ÐÍ£¬±£´æÎļþ£¬ÕÒµ½*.cellÎļþ£¨´æÓнṹÐÅÏ¢£© ¿½±´µ½LINUXÏ£¬ÊäÈëperl cell2poscar.pl »òÕß½« cell2poscar.pl·ÅÔÚ~/binÏ£¬ÊäÈëchmod +x cell2poscar.plתΪ¿ÉÖ´ÐÐÐÎʽ,Ö±½ÓÊäÈëcell2poscar.cell ĿǰֻÊǰë³ÉÆ·£¬Éú³ÉµÄPOSCARûÓиæËßÔ×ÓÊý£¬¿ÉÒÔ×Ô¼ºÊÖ¶¯¼ÓÉÏÈ¥£¬²»Ö§³ÖSelectiveģʽ ²»¹ý»ù±¾´ïµ½×ª»»Ä¿µÄ¡£ °¥Å¼µÄperlˮƽ̫̫²ËÁË£¬Ï£Íû¸÷λ¸ßÊÖ¶àÌᱦ¹óÒâ¼û! ![]() ![]() cell2poscar.pl½Å±¾ÄÚÈÝ£º eval '(exit $?0)' && eval 'exec perl -S $0 ${1+"$@"}' && eval 'exec perl -S $0 $argv:q' if 0; #;-*- Perl -*- # used to convert .cell(Castep) to POSCAR(vasp) # # usage: cell2poscar.pl # @args=@ARGV; @args==1 || die "usage: cell2poscar.pl open (IN,@args[0]) || die ("Can't open the file $!" ;open (OUT,">POSCAR" ;print " Please input the first line of your POSCAR\n"; $filename= print " Plesse tell me what you want for (Direct) or (Selective dynamic) \n"; $Direct_or_selectivedynamic="Direct"; chomp($yourchose= if ($yourchose=~ m/^(d|D)/) {$Direct_or_selectivedynamic="Direct";} elsif($yourchose=~m/^(s|S)/) {$Direct_or_selectivedynamic="Selective dynamic";} else{$Direct_or_selectivedynamic="Direct";} $i=1; while( { @header[0]=$filename; @header[1]="1\n"; if (/\%BLOCK LATTICE_CART/) { $_="\n";} elsif (/\%ENDBLOCK POSITIONS_FRAC/) { $_="\n"; last;} elsif (/\%ENDBLOCK LATTICE_CART/) {$_=" ";} elsif (/\%BLOCK POSITIONS_FRAC/) {@header[6]="$Direct_or_selectivedynamic\n"; $i++;} else { if(/[a-z]/i){ s/[a-z][a-z]//i;@header[$i+1]=$_; $i++;} else{@header[$i+1]=$_; $i++;} } } print OUT @header; close OUT; close IN; [ Last edited by zxzj05 on 2009-12-4 at 21:42 ] |
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