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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 Openrasmol(MakefilePackage):
"""RasMol is a molecular graphics program intended for the
visualisation of proteins, nucleic acids and small molecules."""
homepage = "http://www.openrasmol.org/"
url = "https://sourceforge.net/projects/openrasmol/files/RasMol/RasMol_2.7.5/RasMol-2.7.5.2.tar.gz"
license("GPL-2.0-only")
version("2.7.5.2", sha256="b975e6e69d5c6b161a81f04840945d2f220ac626245c61bcc6c56181b73a5718")
depends_on("imake", type="build")
depends_on("libxext", type="link")
depends_on("libxi", type="link")
depends_on("cbflib@0.9.2", type="link")
depends_on("cqrlib@1.1.2", type="link")
depends_on("cvector@1.0.3", type="link")
depends_on("neartree@3.1", type="link")
depends_on("xforms@1.0.91", type="link")
patch("rasmol_noqa.patch")
patch("rasmol_help.patch")
def edit(self, spec, prefix):
with working_dir("src"):
# Imakefile
bash = which("bash")
bash("./rasmol_build_options.sh")
# host.def
with open("host.def", "w") as f:
f.write("#ifdef AfterVendorCF\n")
f.write("#define CcCmd {0}\n".format(spack_cc))
f.write("#endif\n")
def setup_build_environment(self, env):
env.set("XFORMSLIB_DIR", self.spec["xforms"].prefix)
env.set("CBFLIB_DIR", self.spec["cbflib"].prefix)
env.set("CQRLIB_DIR", self.spec["cqrlib"].prefix)
env.set("CVECTOR_DIR", self.spec["cvector"].prefix)
env.set("NEARTREE_DIR", self.spec["neartree"].prefix)
def build(self, spec, prefix):
with working_dir("src"):
bash = which("bash")
bash("./build_all.sh")
def install(self, spec, prefix):
install_tree("./data", prefix.sample)
install_tree("./doc", prefix.doc)
with working_dir("src"):
bash = which("bash")
bash("./rasmol_install.sh", "--prefix={0}".format(prefix))
def test_rasmol(self):
"""run rasmol on sample"""
opts = [
"-insecure",
"-script",
join_path(self.test_suite.current_test_data_dir, "test.rsc"),
join_path(self.prefix.sample, "1crn.pdb"),
]
rasmol = which(self.prefix.bin.rasmol)
rasmol(*opts)
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