svn commit: r490618 - in head/science: . py-rmsd
Yuri Victorovich
yuri at FreeBSD.org
Fri Jan 18 02:03:41 UTC 2019
Author: yuri
Date: Fri Jan 18 02:03:39 2019
New Revision: 490618
URL: https://svnweb.freebsd.org/changeset/ports/490618
Log:
New port: science/py-rmsd: Calculate root-mean-square deviation (RMSD) between coordinate sets
Added:
head/science/py-rmsd/
head/science/py-rmsd/Makefile (contents, props changed)
head/science/py-rmsd/distinfo (contents, props changed)
head/science/py-rmsd/pkg-descr (contents, props changed)
Modified:
head/science/Makefile
Modified: head/science/Makefile
==============================================================================
--- head/science/Makefile Fri Jan 18 00:47:15 2019 (r490617)
+++ head/science/Makefile Fri Jan 18 02:03:39 2019 (r490618)
@@ -254,6 +254,7 @@
SUBDIR += py-qspin
SUBDIR += py-quantities
SUBDIR += py-rmf
+ SUBDIR += py-rmsd
SUBDIR += py-scikit-fuzzy
SUBDIR += py-scikit-learn
SUBDIR += py-scikit-sparse
Added: head/science/py-rmsd/Makefile
==============================================================================
--- /dev/null 00:00:00 1970 (empty, because file is newly added)
+++ head/science/py-rmsd/Makefile Fri Jan 18 02:03:39 2019 (r490618)
@@ -0,0 +1,21 @@
+# $FreeBSD$
+
+PORTNAME= rmsd
+DISTVERSION= 1.3.2
+CATEGORIES= science graphics
+MASTER_SITES= CHEESESHOP
+PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
+
+MAINTAINER= yuri at FreeBSD.org
+COMMENT= Calculate root-mean-square deviation (RMSD) between coordinate sets
+
+LICENSE= APACHE20
+xLICENSE_FILE= ${WRKSRC}/COPYING
+
+RUN_DEPENDS= ${PYNUMPY} \
+ ${PYTHON_PKGNAMEPREFIX}scipy>0:science/py-scipy@${PY_FLAVOR}
+
+USES= python
+USE_PYTHON= distutils autoplist concurrent
+
+.include <bsd.port.mk>
Added: head/science/py-rmsd/distinfo
==============================================================================
--- /dev/null 00:00:00 1970 (empty, because file is newly added)
+++ head/science/py-rmsd/distinfo Fri Jan 18 02:03:39 2019 (r490618)
@@ -0,0 +1,3 @@
+TIMESTAMP = 1547775353
+SHA256 (rmsd-1.3.2.tar.gz) = 21c7f16a3f90e036663456f52585e83791eb8566cf1111302c1a8c3465328367
+SIZE (rmsd-1.3.2.tar.gz) = 11843
Added: head/science/py-rmsd/pkg-descr
==============================================================================
--- /dev/null 00:00:00 1970 (empty, because file is newly added)
+++ head/science/py-rmsd/pkg-descr Fri Jan 18 02:03:39 2019 (r490618)
@@ -0,0 +1,8 @@
+Calculate Root-mean-square deviation (RMSD) of Two Molecules Using Rotation.
+
+The root-mean-square deviation (RMSD) is calculated, using Kabsch
+algorithm (1976) or Quaternion algorithm (1991) for rotation, between two
+Cartesian coordinates in either .xyz or .pdb format, resulting in the minimal
+RMSD.
+
+WWW: https://github.com/charnley/rmsd
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