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# Copyright 2013-2023 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack.package import *
class Usalign(Package):
"""US-align (Universal Structural alignment) is a unified protocol
to compare 3D structures of different macromolecules (proteins,
RNAs and DNAs) in different forms (monomers, oligomers and
heterocomplexes) for both pairwise and multiple structure
alignments."""
homepage = "https://zhanggroup.org/US-align"
# this group prefers to distribute their software as single
# source files without any actual versioning.
# as such this recipe will likely need updating any time
# they update the source, with the old version being
# deprecated.
url = "https://zhanggroup.org/US-align/bin/module/USalign.cpp"
maintainers("snehring")
# date assumed from paper publication date
version(
"20220829",
sha256="fdc447a0c48813f91cf3045b9c19bd0c6b98fc6a3ad23780ef75fac8d4662e8c",
expand=False,
)
variant("fast-math", default=False, description="Enable fast math")
phases = ["build", "install"]
def build(self, spec, prefix):
cxx = Executable(self.compiler.cxx)
args = ["-O3"]
if spec.satisfies("+fast-math"):
args.append("-ffast-math")
args.extend(["-lm", "-o", "USalign", "USalign.cpp"])
cxx(*args)
def install(self, spec, prefix):
mkdirp(prefix.bin)
install("USalign", prefix.bin)
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