Hi Floris,
I just checked, the reason sleap cannot read your mol2 file is because
the
residue index (91) of the atom is too large. sleap expect the residue index
to
be in the range from 1 to number of residue.
I need to check how tleap handles this case and make sleap do the
similar thing,
meanwhile, to make your file readable to sleap, you just need to change that
field
(the 7th column of atom section) from 91 to 1.
Sincerely,
Wei
On Thu, Dec 9, 2010 at 8:39 PM, Floris Buelens <floris_buelens.yahoo.com>wrote:
> Hi,
>
> for the simple mol2 file given below, the commands "mol = loadmol2 zn.mol2"
> or
> "loadmol2 mol zn.mol2" causes sleap to crash with the message (version 1.4,
> linux64):
>
> sleap: data.cpp:276: void mort::mcmpdata_t::set_s(const mort::hashid_t&,
> int,
> const std::string&): Assertion `absid >= 0 && absid < m_idcounter' failed.
> Aborted
>
> Similar on an older binary on OSX:
>
> Assertion failed: (absid >= 0 && absid < m_idcounter), function set_s, file
> component.cpp, line 286.
> Abort trap
>
> whereas tleap handles it as expected.
>
> thanks for your time!
>
> Floris Buelens
>
>
> *****************
> ZN
> 1 0 1 0 0
> SMALL
> No Charge or Current Charge
>
>
> .<TRIPOS>ATOM
> 1 ZN 115.3700 70.6000 16.4500 Zn 91 ZN 2.000000
> .<TRIPOS>BOND
> .<TRIPOS>SUBSTRUCTURE
> 1 ZN 1 TEMP 0 **** **** 0 ROOT
> *****************
>
>
>
>
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Received on Wed Dec 15 2010 - 23:30:03 PST
