Date:
02/15/07 08:03
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Submitted by:
unset
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Assigned to:
unset
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Category:
I/O
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Priority:
5
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Ticket group:
Unset
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Resolution:
Resolved
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Summary:
Gaussian 03 bug
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Original submission:
The geometry is read from the "Standard orientation" or "Input orientation" cards of the log file. The xyz coordinates are read from the 3rd, 4th and 5th columns of the card. However now the 3rd column of the output tells what ONIOM type the atom is, therefore the correct variables to read would be the 4th, 5th and 6th: maybe you could patch this error ?
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Comment
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Date
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By
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Looking at the Molekel source code version >= 4.3 the code seems correct:
...
if(flagG9803)
{
// read coordinates from 4th, 5th, 6th columns
if(sscanf(line, "%*d %d %*d %f %f %f", &ord, &x, &y, &z)
!= 4) return 0;
}
else
{
// read coordinates from 3rd, 4th, 5th columns
if(sscanf(line, "%*d %d %f %f %f", &ord, &x, &y, &z) != 4)
return 0;
}
...
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08/16/07 10:03
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varetto
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No other tickets are dependent on this ticket
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Ticket change history
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Field
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Old value
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Date
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By
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status_id
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Unset |
01/08/08 04:50
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molekel
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resolution_id
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Unset |
01/08/08 04:50
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molekel
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close_date
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12/31/69 19:00 |
01/08/08 04:50
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molekel
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