tktcl的scriptUnix系统 电脑资料

tktcl的scriptUnix系统 电脑资料 我写的用来计算一个二聚体蛋白之间相靠近的tk/tcl的script. 有什么批评和建议请尽管提出来！：） proc Inter_Dist_Cal set di 1Q2W.pdb puts -nonewline Enter PDB file (press d as $di): flush s td out set infile gets stdin if string equa 我写的用来计算一个二聚体蛋白之间相靠近的tk/tcl的script 有什么批评和建议请尽管提出来！：） proc Inter_Dist_Cal set di 1Q2W.pdb puts -nonewline Enter PDB file (press d as $di): flush stdout set infile gets stdin if string equal -nocase $infile d set infile $di set PDBname lindex split $infile . 0 set do1 ($PDBname)All_Inter_Con.txt puts All Inter Contact will be $do1 flush stdout set outfile1 $do1 set do2 ($PDBname)Res_Inter_Con.txt puts Residual Inter Contact will be $do2 flush stdout set outfile2 $do2 set do3 ($PDBname)Num_Res_Inter_Con.txt puts The number of Inter Contact for each Residue will be $do3 flush stdout set outfile3 $do3 set dd 10 puts -nonewline Enter max distance (press d as $dd): flush stdout set indist gets stdin if string equal -nocase $indist d set indist $dd set in open $infile r set n1 0 set n2 0 while gets $in line=0 #set line lindex split $line 0 if (lindex $line 0= )|($line=)|(lindex split lindex $line 0 0=#) if lindex $line 0!=ATOM if lindex $line 4=A set 1id($n1) lindex $line 1 set 1atom($n1) lindex $line 2 set 1resty($n1) lindex $line 3 set 1resno($n1) lindex $line 5 set 1x($n1) lindex $line 6 set 1y($n1) lindex $line 7 set 1z($n1) lindex $line 8 incr n1 if lindex $line 4=B set 2id($n2) lindex $line 1 set 2atom($n2) lindex $line 2 set 2resty($n2) lindex $line 3 set 2resno($n2) lindex $line 5 set 2x($n2) lindex $line 6 set 2y($n2) lindex $line 7 set 2z($n2) lindex $line 8 incr n2 close $in set out1 open $outfile1 w puts $out1 # clock format clock seconds BY lindex exec who end-4 puts $out1 puts $out1 format # %4s %5s %5s - %6s %5s %5s %9s Mol1 Res Atom Mol2 Res Atom Distance puts $out1 for set i 0 incr i for set j 0 incr j if set dis expr pow(pow(x($i)-x($j),2)+pow(y($i)-y($j), 2)+pow(z($i)-z($j),2),0.5)=$indist set fm format %6d %5s %5s - %6d %5s %5s %9.3f resno($i) resty($i) atom($i) resno($j) resty($j) atom($j) $dis puts $out1 $fm set temp1 resno($i) if info exists ACon($temp1) incr ACon($temp1) else set ACon($temp1) 1 set temp2 expr resno($i)*1000+resno($j) if info exists ABCon($temp2) incr ABCon($temp2) else set ABCon($temp2) 1 close $out1 set out2 open $outfile2 w puts $out2 # clock format clock seconds BY lindex exec who end-4 puts $out2 puts $out2 format # %4s %5s %6s %5s %9s Mol1 Res Mol2 Res Contact puts $out2 for set i 0 incr i for set j 0 incr j if info exists ABCon(expr resno($i)*1000+resno($j) set fm format %6d %5s %6d %5s %9d resno($i) resty($i) resno($j) resty($j) $ABCon(expr resno($i)*1000+resno($j) puts $out2 $fm unset ABCon(expr resno($i)*1000+resno($j) close $out2 set out3 open $outfile3 w puts $out3 # clock format clock seconds BY lindex exec who end-4 puts $out3 puts $out3 format # %4s %5s %9s Mol1 Res Contact puts $out3 for set i 0 incr i if info e