[交流] 【求助】Material studio中如何输出某个原子在某刻的速度和力？

各位好！ 我使用的是Materials Studio中的Gulp模块，在模拟结束后生成的output文件有一个“.xtd”文件，就是trajectory file，我想请教各位如何将某个原子在不同frame时对应的速度velocity、力force求出来？ 我知道在Materials studio中有对应的Script， 可以编写一个简单的Script进行连续输出，但是当我编写如下时： #!perl use strict; use MaterialsScript qw(:all); #define the input document and create the study table my $doc=$Documents{"SiO2_Cylinder(10,100,110)SPY90_2.xtd"}; #create a new study table my $newStudyTable=Documents->New("ForceXYZ.std"; my $calcSheet=$newStudyTable->ActiveSheet; #creat the column heading in the study table $calcSheet->ColumnHeading(0)="ForceAtomXYZ"; $calcSheet->ColumnHeading(1)="AtomicIndexNumber"; $calcSheet->ColumnHeading(2)="Mass"; $calcSheet->ColumnHeading(3)="MassNumber"; $calcSheet->ColumnHeading(4)="ElementName"; $calcSheet->ColumnHeading(5)="Force"; $calcSheet->ColumnHeading(6)="Velocity"; my $count=$doc->Atoms->Count; print "$count"; for (my $i=0;$i<$count;++$i) { my $atom=$doc->DisplayRange->Atoms($i); my $atomicNumber=$atom->AtomicNumber; my $elementName=$atom->ElementName; my $mass=$atom->Mass; my $massNumber=$atom->MassNumber; my $elementName=$atom->ElementName; my $x=$atom->X; my $y=$atom->Y; my $z=$atom->Z; my $point=Point(x=>$x,Y=>$y,Z=>$z); my $vel=$atom->Velocity; my $force=$atom->Force; print "$vel"; print "$force"; #my $distance=$x*$x+$z*$z; #place into study table $calcSheet->Cell($i,1)=$atomicNumber; $calcSheet->Cell($i,2)=$mass; $calcSheet->Cell($i,3)=$massNumber; $calcSheet->Cell($i,4)=$elementName; $calcSheet->Cell($i,5)=$force; $calcSheet->Cell($i,6)=$vel; #$calcSheet->Cell($i,7)=$x; #$calcSheet->Cell($i,8)=$y; #$calcSheet->Cell($i,9)=$z; #$calcSheet->Cell($i,8)=$distance; } $doc->Close; 运行不下去，老提示说， Variant contains an object that is not a document (writing property "Cell"  at -e line 56. 5140ISDPoint3d [0x116b0c10] 像这种情况，如何将velocity和force通过某方法直接输出到study table中去？或者直接连续读出来？ 望请各位赐教，急用。谢谢！ [ Last edited by zeoliters on 2009-11-15 at 23:39 ]

回复此楼