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* gnu/packages/patches/openbabel-fix-crash-on-nwchem-output.patch: New file. * gnu/local.mk (dist_patch_DATA): Register it. * gnu/packages/chemistry.scm (openbabel)[source]: Use it.
34 lines
1 KiB
Diff
34 lines
1 KiB
Diff
From 52cea818bf68f8a2d3c48d55d00c2f8b7da25e4c Mon Sep 17 00:00:00 2001
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From: Daniel Hogan <daniel.hogan@usask.ca>
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Date: Tue, 28 Mar 2017 22:21:18 -0600
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Subject: [PATCH] Remove delete statement.
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When from_scratch is true, coordinates is not allocated. A separate if
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statement was added to handle the case when from_scratch is true that
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does not try to free coordinates.
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---
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src/formats/nwchemformat.cpp | 9 ++++++---
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1 file changed, 6 insertions(+), 3 deletions(-)
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diff --git a/src/formats/nwchemformat.cpp b/src/formats/nwchemformat.cpp
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index 6f625ad5b..79298555f 100644
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--- a/src/formats/nwchemformat.cpp
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+++ b/src/formats/nwchemformat.cpp
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@@ -232,11 +232,14 @@ static const char* OPTIMIZATION_END_PATTERN = " Optimization converged";
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break;
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tokenize(vs,buffer);
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}
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- if ((from_scratch)||(i != natoms))
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- {
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+ if (from_scratch)
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+ {
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+ return;
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+ }
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+ if (i != natoms) {
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delete[] coordinates;
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return;
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- }
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+ }
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molecule->AddConformer(coordinates);
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}
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