| 查看: 416 | 回复: 0 | |||
[求助]
perl编程
|
|
#!/usr/bin/perl use strict; use warnings; use vars qw #open the multiframe trajectory structure file or die my $doc = $Documents{"abc.xtd"}; if (!$doc) {die "no document";} my $trajectory = $doc->Trajectory; if ($trajectory->NumFrames>1) { print "Found ".$trajectory->NumFrames." frames in the trajectory "; # Open new xmol trajectory file my $xmolFile=Documents->New("trj.txt"  ;#get atoms in the structure my $Beads = $doc->DisplayRange->Beads; my $NBeads=@$Beads; # loops over the frames my $framebegin=1; my $frameend=$trajectory->NumFrames; # my $frameend=10; for (my $frame=$framebegin; $frame<=$frameend; ++$frame){ $trajectory->CurrentFrame = $frame; #write header xyz $xmolFile->Append(sprintf "%i ", $NBeads); $xmolFile->Append(sprintf "%s %i ", "Frame",$frame); foreach my $Bead (@$Beads) { # write atom symbol and x-y-z- coordinates $xmolFile->Append(sprintf "%s %f %f %f ",$Bead->Name, $Bead->X, $Bead->Y, $Bead->Z); } } #close trajectory file $xmolFile->Close; } else { print "The " . $doc->Name . " is not a multiframe trajectory file "; 运行以上程序出现：Global symbol "%Documents" requires explicit package name at C:\Users\Administrator\AppData\Local\ActiveState\KomodoIDE\8.0\samples\perl_tutorials\abl.pl line 5. Execution of C:\Users\Administrator\AppData\Local\ActiveState\KomodoIDE\8.0\samples\perl_tutorials\abl.pl aborted due to compilation errors. 怎么回事？该怎么改？？ |
回复此楼» 猜你喜欢
271求调剂
已经有28人回复
-
302求调剂
已经有9人回复
-
有没有学校材料专业收跨调(一志愿085410)
已经有14人回复
-
297求调剂
已经有20人回复
-
考研求调剂
已经有8人回复
-
288求调剂，一志愿华南理工大学071005
已经有19人回复
-
人工智能320调剂08工类还有机会吗
已经有15人回复
-
290求调剂
已经有20人回复
-
一志愿沪9，326求生物学调剂
已经有4人回复
-
材料工程085601，270求调剂
已经有41人回复
