24小时热门版块排行榜

返回列表

AA小小木虫

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 408.8
散金: 19
红花: 1
帖子: 176
在线: 188.9小时
虫号: 1259234
注册: 2011-04-08
性别: GG
专业: 胶体与界面化学

[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

硬道理

1楼 2014-07-25 22:41:54

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

相关版块跳转我要订阅楼主 AA小小木虫的主题更新

返回列表