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| author |   Donnie Berkholz <dberkholz@gentoo.org> | 2010-12-08 20:40:14 -0600 |
|---|---|---|
| committer | Donnie Berkholz <dberkholz@gentoo.org> | 2010-12-08 20:40:14 -0600 |
| commit | 4609452e459a1fc7706a51ca23c970cb2761d2f3 (patch) | |
| tree | b7ce6ae4e94beeda2e47df4b33c43b4f16b05ce4 /sci-chemistry | |
| parent | openbabel: add a version that accepts 15 atoms in radical/charge lines. (diff) | |
| download | dberkholz-4609452e459a1fc7706a51ca23c970cb2761d2f3.tar.gz dberkholz-4609452e459a1fc7706a51ca23c970cb2761d2f3.tar.bz2 dberkholz-4609452e459a1fc7706a51ca23c970cb2761d2f3.zip | |
openbabel: allow up to 100 charged/radical atoms, as per emolecules sdf.
Diffstat (limited to 'sci-chemistry')
| -rw-r--r-- | sci-chemistry/openbabel/Manifest | 4 | ||||
| -rw-r--r-- | sci-chemistry/openbabel/files/allow-more-entries-in-charge-or-radical-lines.patch (renamed from sci-chemistry/openbabel/files/allow-15-entries-in-charge-or-radical-lines.patch) | 6 | ||||
| -rw-r--r-- | sci-chemistry/openbabel/openbabel-2.3.0.ebuild | 2 |
3 files changed, 6 insertions, 6 deletions
diff --git a/sci-chemistry/openbabel/Manifest b/sci-chemistry/openbabel/Manifest index 93ec8fa..aade817 100644 --- a/sci-chemistry/openbabel/Manifest +++ b/sci-chemistry/openbabel/Manifest @@ -1,10 +1,10 @@ -AUX allow-15-entries-in-charge-or-radical-lines.patch 1262 RMD160 804704ec43d408584d22b81b6a8dd8c2cfc44415 SHA1 3639ecf911908314aee5d1435e5a39f2646b74f4 SHA256 2c3ed60bfc3d76c7e9055637d8d67722b5714e860a095b4592974ae5edebae11 +AUX allow-more-entries-in-charge-or-radical-lines.patch 1247 RMD160 4ac96ac295ea2a11de00d3f8706a6d3c3984ea2c SHA1 ca5a4ee4e09f99d62f3cf507e4612228e88a19c6 SHA256 2de4ed1872e3cabbdc9ee7ff459992b84e261b19f30fc8977f4959ba3adcbeef AUX openbabel-2.2.0-doxyfile.patch 1074 RMD160 26a22e205fde6c778ed19e961e676d99f0ffa2a7 SHA1 89c68eab7c2f144bf664f1c8abb7322430893658 SHA256 28d8b3e4730bdd347ddb1a0bff238bf52b2eb591d23d693812d99bb02c7190ec AUX openbabel-2.2.0_beta4-obconversion_api_fix.diff 3729 RMD160 56b58a8eeabad1f24f35056f339533ba22372941 SHA1 6a3741bbe8517687c9da6017a427868ac5cbc4aa SHA256 790ff6821debb8958bbb89fcd2ff5015207c91a5568ac4a19aba37a39ada64c7 AUX openbabel-2.2.1-fix-gzmat-reading.patch 749 RMD160 e77d90fc9713ddee84eedb0c75f67c109278a2b9 SHA1 77202576f24bdabe0e1ef0ba6dcf9b6eb7010bdf SHA256 38ec6d0f47aa1dc5eb2378deb1990bf3ef6a73bf51881700b0b70566cdd248d5 AUX openbabel-2.2.1-handle-negative-torsions-correctly.patch 1100 RMD160 d79903ab76d18033e326fe05ea429f692d187d0c SHA1 25f256fd2db17c3283379331a689781e8a80120f SHA256 726fee92cbe229ad7536ae7c99f30f2649ddf4195ac6effa36360fc8bd4fe96c AUX openbabel-2.3.0-test_lib_path.patch 637 RMD160 08d27b2de2aa7c323808373d5874dd4fd08528c9 SHA1 f5539ee8e213444f05965b3636f0bf1edd7212a7 SHA256 3f6e2f4ba94a85cb901f37142097fd74a484c948c17123af3bd646ad48ea8517 DIST openbabel-2.3.0.tar.gz 14321281 RMD160 96dafa3c2aca544f79e08b5617ab0da845c28a16 SHA1 408a4bddb7f052fd89c57ea51b4204b721856b16 SHA256 6dadcb256d83b1f2e616fa1853dd1afadb23550a20d1c118b406231a09f861fb -EBUILD openbabel-2.3.0.ebuild 1343 RMD160 d5dae6868949296df6a900aee545ceb51daf26b3 SHA1 f4e3fd5591b1729597f78dc58d0d9060d8e2ca32 SHA256 a3515d2ced2286041f3dddd5eed39f262909a0aae00c7a844ab40e7ed8b07fdc +EBUILD openbabel-2.3.0.ebuild 1345 RMD160 293c1c0dd0d06f5556b6242d43eabe1c9a934010 SHA1 fdf0798869251337af4d803e1c419631648fbf40 SHA256 9b42438ab368dd1fb6ab98d5580cf446dd95afee1e9c433e90472d58487bc88e MISC ChangeLog 574 RMD160 a2c7ca5e8edac9a0733b9a6118733a8fdc7f7f82 SHA1 d751ba59632a0303fa3d9d3f940c8b479725597d SHA256 da45d5ce40c9e07adeea2fb449e78972ff129ad2c73b873914c5d411beae37e9 MISC metadata.xml 556 RMD160 cbdac54d6194392cc84af051fcc383b92efaa442 SHA1 1688c92a6f78653de1e6d20454d8ed86fa66c372 SHA256 2c77ec519a361d0e37fc17413bb67c78fe6890c2f07626c642041c8868678739 diff --git a/sci-chemistry/openbabel/files/allow-15-entries-in-charge-or-radical-lines.patch b/sci-chemistry/openbabel/files/allow-more-entries-in-charge-or-radical-lines.patch index 1e3017a..bcb95e6 100644 --- a/sci-chemistry/openbabel/files/allow-15-entries-in-charge-or-radical-lines.patch +++ b/sci-chemistry/openbabel/files/allow-more-entries-in-charge-or-radical-lines.patch @@ -6,13 +6,13 @@ diff -ur openbabel-2.3.0.orig//src/formats/mdlformat.cpp openbabel-2.3.0//src/fo n = ReadUIntField((line.substr(6, 3)).c_str()); //entries on this line if (n <= 0 || n > 99 || 6+n*8 > line.size()) { //catch ill-formed line - obErrorLog.ThrowError(__FUNCTION__, "Error in line: Invalid number following 'M CHG', 'M ISO' or 'M RAD' specification (must be an integer in range 1 to 8)\n" + line, obError); -+ obErrorLog.ThrowError(__FUNCTION__, "Error in line: Invalid number following 'M CHG', 'M ISO' or 'M RAD' specification (must be an integer in range 1 to 15)\n" + line + n + line.size(), obError); ++ obErrorLog.ThrowError(__FUNCTION__, "Error in line: Invalid number following 'M CHG', 'M ISO' or 'M RAD' specification (must be an integer in range 1 to 100)\n" + line, obError); return false; } - if (n > 8) { - obErrorLog.ThrowError(__FUNCTION__, "Invalid line: too many items, only 8 items are allowed:\n" + line, obWarning); -+ if (n > 15) { -+ obErrorLog.ThrowError(__FUNCTION__, "Invalid line: too many items, only 15 items are allowed:\n" + line, obWarning); ++ if (n > 100) { ++ obErrorLog.ThrowError(__FUNCTION__, "Invalid line: too many items, only 100 items are allowed:\n" + line, obWarning); } int pos = 10; for (; n > 0; n--, pos += 8) { diff --git a/sci-chemistry/openbabel/openbabel-2.3.0.ebuild b/sci-chemistry/openbabel/openbabel-2.3.0.ebuild index 912e148..a9f3bb2 100644 --- a/sci-chemistry/openbabel/openbabel-2.3.0.ebuild +++ b/sci-chemistry/openbabel/openbabel-2.3.0.ebuild @@ -27,7 +27,7 @@ DEPEND="${RDEPEND} >=dev-util/cmake-2.4.8" src_configure() { - epatch "${FILESDIR}"/allow-15-entries-in-charge-or-radical-lines.patch || die + epatch "${FILESDIR}"/allow-more-entries-in-charge-or-radical-lines.patch || die epatch "${FILESDIR}/${P}-test_lib_path.patch" \ || die "Failed to apply ${P}-test_lib_path.patch" |