VMD-L Mailing List

From: vivek sharma (vivek.sharma_at_helsinki.fi)
Date: Sat Oct 09 2004 - 01:16:55 CDT

Hello everybody,

thanks for all suggestions. Problem is solved, but out of curiosity this
questions arised that why it didn't show rmsd values and transformation
matrix values in console when running in that loop without using puts
command while it do shows off matrix and rmsd values with these commands
used alone without any puts statement,

set tmat [measure fit $tempall2 $tempall1]
(and it will show the transformation matrix in console)

measure rmsd $tempall2 $tempall1
(this shows the rmsd value in console)

and all this happens without stating any puts statement or declaring any
other variable.

Thanks once again for all help. If you experience a similar difference ,
please reply, although the problem is solved.

regards

vivek sharma

---PREV mail---
>
> Sir,
>
> please let me know why this loop does not work? I am trying to superpose
> various structures on each other and calculate rmsd before and after
> superposition, although it runs and prints the 'puts' text but doesnot
print
> the rmsd values and transformation matrix in console.
>
>
>
> ----------
> #loop shown here, this is a part of program, before this code pdbs are
#loaded.
>
> for {set y 0} {$y<4} {incr y} {
> for {set x [expr {$y+1}]} {$x<4} {incr x} {
> set tempall1 [atomselect $y "all"]
> set tempall2 [atomselect $x "all"]
> set tmat [measure fit $tempall2 $tempall1]
> measure rmsd $tempall2 $tempall1
> $tempall2 move $tmat
> puts "$y with $x"
> measure rmsd $tempall2 $tempall1
> }}
>
> I think there is some silly mistake, I am doing? Please clarify.
>
> Thanking you,
>
> sincerely, 

-- 
VIVEK SHARMA
HBG BI