Previous Thread
Next Thread
Print Thread
Joined: Mar 2006
Posts: 18
P
Forum Member
OP Offline
Forum Member
P
Joined: Mar 2006
Posts: 18
i need to do cluster analysis on a time serie with 72 columns, and i need to create this time serie seperately and store it in a file and then read these data. my problem is, when CHARMM read time series from a file, it can only read the first 200 characters in a line. As all my data is floating number, i use 72f8.3(fortran) to write them into the file, and each line contain 576 characters, exceeding the limit. And thus, CHARMM can only read the first 200 characters, or 200/8=25 column. How to let CHARMM read more columns? thank you for your kind help.
my script is as following:
open unit 11 read form name try72.dat
set i 1
correl maxseries 72 maxtimesteps 100000 maxatom 72
label loop
enter pat atom xyz bulk @i oh2
incr i by 1
if i .le. 24 goto loop
edit pat vecc 72
read pat unit 11 dumb

Last edited by parachuter; 12/10/09 03:50 AM.
Joined: Sep 2003
Posts: 8,588
Likes: 11
rmv Online Content
Forum Member
Online Content
Forum Member
Joined: Sep 2003
Posts: 8,588
Likes: 11
The simplest workaround is to split the data into 3 files; you don't have to read all the data at once. It might help to use the column index as part of the time series names for this--

enter p@i atom xyz bulk @i oh2


Rick Venable
computational chemist

Joined: Mar 2006
Posts: 18
P
Forum Member
OP Offline
Forum Member
P
Joined: Mar 2006
Posts: 18
then, do i need to combine these 3 time series (say, we split the data into 3 files, and read them into 3 time series) into 1? if yes, how to do that? or can 'cluster' combine them and analyze automatically? thank you.

Joined: Sep 2003
Posts: 8,588
Likes: 11
rmv Online Content
Forum Member
Online Content
Forum Member
Joined: Sep 2003
Posts: 8,588
Likes: 11
The NFEAture option of the CLUSTER can be used to override the VECCOD value in the named time-series. Or, you can use EDIT to change the VECCOD to 72 after reading the data.


Rick Venable
computational chemist

Joined: Mar 2006
Posts: 18
P
Forum Member
OP Offline
Forum Member
P
Joined: Mar 2006
Posts: 18
it works, thank you so much


Moderated by  lennart, rmv 

Link Copied to Clipboard
Powered by UBB.threads™ PHP Forum Software 7.7.5
(Release build 20201027)
Responsive Width:

PHP: 7.3.31-1~deb10u1 Page Time: 0.009s Queries: 24 (0.006s) Memory: 0.7448 MB (Peak: 0.7976 MB) Data Comp: Off Server Time: 2022-01-24 03:45:06 UTC
Valid HTML 5 and Valid CSS