openrasmol: new package (#21530)

var/spack/repos/builtin/packages/openrasmol/package.py

@@ -0,0 +1,68 @@
+# Copyright 2013-2021 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 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"
+
+    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(self):
+        testdir = self.test_suite.current_test_data_dir
+        opts = []
+        opts.append('-insecure')
+        opts.append('-script')
+        opts.append(join_path(testdir, 'test.rsc'))
+        opts.append(join_path(self.prefix.sample, '1crn.pdb'))
+        self.run_test('rasmol', options=opts)

var/spack/repos/builtin/packages/openrasmol/rasmol_help.patch

@@ -0,0 +1,22 @@
+--- a/src/command.c	2021-02-04 01:59:48.968985028 +0900
++++ b/src/command.c	2021-02-04 02:02:15.548984240 +0900
+@@ -118,6 +118,10 @@
+ #include <stdio.h>
+ #include <time.h>
+ 
++#include <limits.h>
++#ifndef PATH_MAX
++#define PATH_MAX 1024
++#endif
+ 
+ #if !defined(IBMPC) && !defined(VMS) && !defined(APPLEMAC)
+ #include <pwd.h>
+@@ -229,7 +233,7 @@
+ 
+ #define HelpPool   16
+ static char *HelpFileName;
+-static char HelpFileBuf[80];
++static char HelpFileBuf[PATH_MAX];
+ static HlpEntry __far *FreeInfo;
+ static HlpEntry __far *HelpInfo;
+ 

var/spack/repos/builtin/packages/openrasmol/rasmol_noqa.patch

@@ -0,0 +1,26 @@
+--- a/src/rasmol_install.sh	2021-01-23 02:35:53.420843463 +0900
++++ b/src/rasmol_install.sh	2021-01-23 02:46:42.576839974 +0900
+@@ -226,11 +226,6 @@
+   fi
+ fi
+ 
+-echo -n "Install rasmol into \"$RASMOLPATH\"? [y/N] ";
+-read ok
+-if  [ "$ok" != "y" ] && [ "$ok" != "Y" ]   ; then exit 1 ;
+-fi
+-
+ savecurdir=`pwd` ;
+ cd $RASMOLPATH ;
+ rasmolpath=`pwd` ;
+@@ -245,11 +240,6 @@
+   
+ fi
+ 
+-echo -n "Install rasmol program wrapper in \"$bindest/rasmol\"? [y/N] ";
+-read ok
+-if  [ "$ok" != "y" ] && [ "$ok" != "Y" ]; then unset bindest ;
+-fi
+-
+ 
+ if ! [ -d $bindest ] ; then
+   mkdir -p $bindest ;

var/spack/repos/builtin/packages/openrasmol/test/test.rsc

@@ -0,0 +1,3 @@
+wireframe true
+write ps test.ps
+quit