Hi all, I'm using the distributed Refmac version 5.5.0109 (OS = Centos
4.6) and I get this cryptic error message at the end of cycle 13:
1
0.3931933 1.013090 8.5092507E-02 -2.2578495E-02 -0.1768152
-0.1084905
2.9251081E-04 2.0343070E-03 3.6935641E-03 -8.4393099E-04
3.7736616E-05 -8.1993081E-04
1.7520475E-03 6.3033602E-03 8.0644749E-03 1.2155819E-03
-2.8136030E-03 -1.0205148E-02 1.1736480E-02 -2.7233852E-02
-3.6240614E-03
Problem
xyz 10446 1.977153 -4.287523 4.657890
-3.8452903E-03 0.5033807 0.8756923 0.1101464
-6.6662721E-02 -
0.1923930 -0.1637010 -3.8452903E-03 0.5818514 0.9112133
-0.3702289 -0.9259773 -7.4138783E-02
The first few lines of numbers look like TLS tensors to me, so it looks
like it comes from this piece of code in tls_allocate.f :
1596 call find_min_eigen(u_aniso(1,ia),u_min)
1597 if(u_min.lt.0.0) then
1598 write(*,*)im
1599 write(*,*)tmat(1:6,idom)
1600 write(*,*)lmat(1:6,idom)
1601 write(*,*)smat(1:8,idom)
1602 write(*,*)uover_atom
1603 write(*,*)'Problem'
1604 write(*,*)'xyz ',ia,x,y,z,u_min,
1605 & u_aniso(1:6,ia),evalue,uaniso0(1,1:3)
1606 stop
1607 endif
Looks like it's complaining about a negative eigenvalue of the Uaniso
tensor but I thought Refmac could handle those??
Any thoughts?
Cheers
-- Ian
Disclaimer
This communication is confidential and may contain privileged information
intended solely for the named addressee(s). It may not be used or disclosed
except for the purpose for which it has been sent. If you are not the intended
recipient you must not review, use, disclose, copy, distribute or take any
action in reliance upon it. If you have received this communication in error,
please notify Astex Therapeutics Ltd by emailing
[email protected] and destroy all copies of the message and any
attached documents.
Astex Therapeutics Ltd monitors, controls and protects all its messaging
traffic in compliance with its corporate email policy. The Company accepts no
liability or responsibility for any onward transmission or use of emails and
attachments having left the Astex Therapeutics domain. Unless expressly
stated, opinions in this message are those of the individual sender and not of
Astex Therapeutics Ltd. The recipient should check this email and any
attachments for the presence of computer viruses. Astex Therapeutics Ltd
accepts no liability for damage caused by any virus transmitted by this email.
E-mail is susceptible to data corruption, interception, unauthorized amendment,
and tampering, Astex Therapeutics Ltd only send and receive e-mails on the
basis that the Company is not liable for any such alteration or any
consequences thereof.
Astex Therapeutics Ltd., Registered in England at 436 Cambridge Science Park,
Cambridge CB4 0QA under number 3751674
