Bugs item #3010297, was opened at 2010-06-02 09:10
Message generated for change (Comment added) made by mpjohans
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Category: File Input/Output
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: mpjohans (mpjohans)
Assigned to: Miguel (migueljmol)
Summary: HyperChem .hin import broken in 12.0 RC
Initial Comment:
Somewhere between 11.8.24 and 12.0.RC11 (and still broken in 12.0.RC15) the
import of the HyperChem .hin file format broke. A simple test.hin that doesn't
open:
---
forcefield mm+
sys 0 1 1
seed -1110
mol 1
atom 1 - O O2 - 0 1.019665 0.7672257 8.592104e-017 2 2 s 3 s
atom 2 - H HO - 0 1.280643 1.672272 -1.432772e-016 1 1 s
atom 3 - H HO - 0 1.833129 0.292298 2.211988e-016 1 1 s
endmol 1
---
If the first three lines (forcefield, sys, seed) are removed, it does open,
though.
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Comment By: mpjohans (mpjohans)
Date: 2010-06-02 16:50
Message:
They are part of the HIN file standard specification, along with a bunch of
other keywords. But from Jmol's point of view, I guess they could be
considered comments ("real" comment lines start with a ; character).
Thanks for looking into this!
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Comment By: Bob Hanson (hansonr)
Date: 2010-06-02 16:35
Message:
Do you know where those three lines are coming from? Are they just
comments?
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Comment By: Bob Hanson (hansonr)
Date: 2010-06-02 16:34
Message:
until fixed, you will need to use:
load "hyperchem::xxxx.hin"
that is, force Jmol to use the hyperchem reader.
----------------------------------------------------------------------
You can respond by visiting:
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