New port: science/py-rmsd: Calculate root-mean-square deviation (RMSD) between coordinate sets

svn path=/head/; revision=490618

science/Makefile

@@ -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

science/py-rmsd/Makefile

@@ -0,0 +1,21 @@
+# $FreeBSD$
+
+PORTNAME=	rmsd
+DISTVERSION=	1.3.2
+CATEGORIES=	science graphics
+MASTER_SITES=	CHEESESHOP
+PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
+
+MAINTAINER=	yuri@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>

science/py-rmsd/distinfo

@@ -0,0 +1,3 @@
+TIMESTAMP = 1547775353
+SHA256 (rmsd-1.3.2.tar.gz) = 21c7f16a3f90e036663456f52585e83791eb8566cf1111302c1a8c3465328367
+SIZE (rmsd-1.3.2.tar.gz) = 11843

science/py-rmsd/pkg-descr

@@ -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