[Jmol-developers] [ jmol-Bugs-3010297 ] HyperChem .hin import broken in 12.0 RC

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Bugs item #3010297, was opened at 2010-06-02 09:10
Message generated for change (Comment added) made by aherraez
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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: Angel Herraez (aherraez)
Date: 2010-06-02 17:44

Message:
1. It's going to be difficult to decide if a file is HIN format if the data
structure is so variable at the beginning.

2. I think it important to follow the standard specification for the file
format. So, please, yes, try to find that doc.

3. Add a link to the specification at 
http://wiki.jmol.org/index.php/File_formats/Coordinates#HIV_.2F_HIN_.28Hyperchem.29
(or pass it to me and I will add it there)


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Comment By: mpjohans (mpjohans)
Date: 2010-06-02 17:04

Message:
In principle there could be a lot of lines, but usually not. The "extra"
lines can also be present at the end of the file, after the specification
of the molecule (or molecules).

I checked the HyperChem web site (http://www.hyper.com) for a full
specification, but couldn't find it, at least not without registering. I
can do that if necessary, though.


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Comment By: Bob Hanson (hansonr)
Date: 2010-06-02 16:53

Message:
Is that to say that there could be many lines - 10 -20 -100 - prior to "mol
1"?

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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.



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