Bugs item #2897107, was opened at 2009-11-13 10:48
Message generated for change (Tracker Item Submitted) made by ergo70
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Category: Library Functions
Group: 2.3.x
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Ernst-Georg Schmid (ergo70)
Assigned to: Nobody/Anonymous (nobody)
Summary: v2000 atom lines incomplete
Initial Comment:
The v2000 atom lines are incomplete according to the CT Files spec as of 2007.
They are missing 7 trailing fields which causes trouble with some programs,
e.g. Dingo from Indigo.
Lines 606-611 in mdlformat.cpp should be:
snprintf(buff, BUFF_SIZE, "%10.4f%10.4f%10.4f
%-3s%2d%3d%3d%3d%3d%3d%3d%3d%3d%3d%3d%3d",
atom->GetX(),
atom->GetY(),
atom->GetZ(),
atom->GetAtomicNum() ? etab.GetSymbol(atom->GetAtomicNum())
: "* ",
0,charge,0,0,0,0,0,0,0,0,0,0);
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