--- a/bin/vmd.sh.old 2020-09-09 18:02:09.135798193 +0200 +++ b/bin/vmd.sh 2020-09-09 18:37:22.355511675 +0200 @@ -436,6 +436,7 @@ # set the path to a few external programs # Stride -- used to generate cartoon representations etc. +export STRIDE_BIN="gentoo-stride" if [ -z "$STRIDE_BIN" ] then if [ -x "$MASTERVMDDIR/stride_$ARCH" ] @@ -446,6 +447,7 @@ fi # Surf -- used to generate molecular surfaces +export SURF_BIN="gentoo-surf" if [ -z "$SURF_BIN" ] then if [ -x "$MASTERVMDDIR/surf_$ARCH" ] @@ -456,6 +458,7 @@ fi # Tachyon -- used to generate ray traced graphics +export TACHYON_BIN="gentoo-tachyon" if [ -z "$TACHYON_BIN" ] then if [ -x "$MASTERVMDDIR/tachyon_$ARCH" ] --- a/configure.old 2020-09-09 18:05:55.778655084 +0200 +++ b/configure 2020-09-09 18:38:01.607083112 +0200 @@ -13,11 +13,10 @@ $install_name = "vmd"; # Directory where VMD startup script is installed, should be in users' paths. -$install_bin_dir="/usr/local/bin"; +$install_bin_dir="gentoo-bindir"; # Directory where VMD files and executables are installed -$install_library_dir="/usr/local/lib/$install_name"; - +$install_library_dir="gentoo-libdir/$install_name"; # optionally override hard-coded defaults above with environment variables if ($ENV{VMDINSTALLNAME}) { @@ -143,29 +142,6 @@ # Configure script code begins here ############################################################################ -## Test for existence of a properly compiled plugin tree -if (!(-e "plugins")) { - print "\n"; - print "VMD plugin directory not found.\n"; - print "Please compile the VMD plugins and do 'make distrib' to copy them\n"; - print "into a 'plugins' directory linked or located in this directory.\n"; - print "Be sure your PLUGINDIR environment variable is set before running\n"; - print "'make distrib' in the plugin build area.\n"; - print "\n"; - die "Halting configuration until VMD plugins are built.\n"; -} else { - if (!(-e "plugins/include/vmdplugin.h")) { - print "\n"; - print "VMD plugin include files or directory not found.\n"; - print "Please compile the VMD plugins and do 'make distrib' to copy them\n"; - print "into a 'plugins' directory linked or located in this directory.\n"; - print "Be sure your PLUGINDIR environment variable is set before running\n"; - print "'make distrib' in the plugin build area.\n"; - print "\n"; - die "Halting configuration until VMD plugins are built.\n"; - } -} - #################### Parse command line options ########### # list of allowed architectures @archlist=('AIX6_64', 'ANDROIDARMV7A', 'BLUEGENEQ', 'BLUEWATERS', 'CRAY_XC', 'CRAY_XK', 'FREEBSD', 'FREEBSDAMD64', 'LINUX', 'LINUXAMD64', 'LINUXARM64', 'LINUXCARMA', 'LINUXPPC64', 'MACOSX', 'MACOSXX86', 'MACOSXX86_64', 'OPENPOWER', 'SUMMIT', 'SUMMITDEV', 'SOLARIS2', 'SOLARIS2_64', 'SOLARISX86', 'SOLARISX86_64', 'WIN32', 'WIN64'); @@ -493,7 +469,7 @@ $arch_cc = "cc"; $arch_ccpp = "CC"; -$arch_nvcc = "/usr/local/cuda-10.2/bin/nvcc"; +$arch_nvcc = "gentoo-nvcc"; $arch_nvccflags = "-lineinfo --ptxas-options=-v " . "-gencode arch=compute_30,code=compute_30 " . "-gencode arch=compute_30,code=sm_35 " . @@ -537,7 +513,7 @@ ################ Plugin options # -$plugin_dir = "../plugins"; +$plugin_dir = "gentoo-plugindir"; $plugin_include = "-I$plugin_dir/include"; $plugin_library = ""; $plugin_libs = ""; @@ -550,7 +526,7 @@ @plugin_extra = (); if ($config_staticplugin) { - $molfile_dir = "$plugin_dir/$config_arch/molfile"; + $molfile_dir = "$plugin_dir/compile/lib_LINUX/molfile"; $plugin_include .= " -I$molfile_dir"; $plugin_library .= " -L$molfile_dir"; $plugin_libs .= " -lmolfile_plugin"; @@ -715,8 +691,8 @@ ################ FLTK GUI $fltk_defines = "-DVMDGUI -DVMDFLTK"; $fltk_dir = "$vmd_library_dir/fltk"; -$fltk_include = "-I$fltk_dir/include"; -$fltk_library = "-L$fltk_dir/$config_arch"; +$fltk_include = "-Igentoo-fltk-include"; +$fltk_library = "-Lgentoo-fltk-libs"; $fltk_libs = "-lfltk -lX11"; #@fltk_cc = ('forms_ui.c'); @fltk_cu = (); @@ -777,8 +753,8 @@ if ($config_tk) { $tcl_include .= " -I$stock_tk_include_dir"; } $tcl_library = "-L$stock_tcl_library_dir"; if ($config_tk) { $tcl_library .= " -L$stock_tk_library_dir"; } -$tcl_libs = "-ltcl8.5"; -if ($config_tk) { $tcl_libs = "-ltk8.5 -lX11 " . $tcl_libs; } +$tcl_libs = "-ltcl"; +if ($config_tk) { $tcl_libs = "-ltk -lX11 " . $tcl_libs; } @tcl_cc = (); @tcl_cu = (); @@ -1289,8 +1265,8 @@ # This may be commented out if not required. $libtachyon_defines = "-DVMDLIBTACHYON"; $libtachyon_dir = "$vmd_library_dir/tachyon"; -$libtachyon_include = "-I$libtachyon_dir/include"; -$libtachyon_library = "-L$libtachyon_dir/lib_$config_arch"; +$libtachyon_include = "-Igentoo-libtachyon-include"; +$libtachyon_library = "-Lgentoo-libtachyon-libs"; $libtachyon_libs = "-ltachyon"; @libtachyon_cc = (); @libtachyon_cu = (); @@ -1541,8 +1517,8 @@ ####################### $netcdf_defines = ""; $netcdf_dir = "$vmd_library_dir/netcdf"; -$netcdf_include = "-I$netcdf_dir/include"; -$netcdf_library = "-L$netcdf_dir/lib_$config_arch"; +$netcdf_include = "-Igentoo-netcdf-include"; +$netcdf_library = "-Lgentoo-netcdf-libs"; $netcdf_libs = "-lnetcdf"; @netcdf_cc = (); @netcdf_cu = (); @@ -1595,6 +1571,7 @@ #$stock_python_library_dir=$ENV{"PYTHON_LIBRARY_DIR"} || "/usr/local/lib"; $stock_python_include_dir=$ENV{"PYTHON_INCLUDE_DIR"} || "$vmd_library_dir/python/lib_$config_arch/include/python2.5"; $stock_python_library_dir=$ENV{"PYTHON_LIBRARY_DIR"} || "$vmd_library_dir/python/lib_$config_arch/lib/python2.5/config"; +$stock_python_library=$ENV{"PYTHON_LIBRARY"} || "$vmd_library_dir/python/lib_$config_arch/lib/python2.5/config"; #$stock_numpy_include_dir=$ENV{"NUMPY_INCLUDE_DIR"} || "/usr/local/include"; #$stock_numpy_library_dir=$ENV{"NUMPY_LIBRARY_DIR"} || "/usr/local/lib"; @@ -1604,7 +1581,7 @@ $python_defines = "-DVMDPYTHON"; $python_include = "-I$stock_python_include_dir -I$stock_numpy_include_dir -I$stock_numpy_library_dir"; $python_library = "-L$stock_python_library_dir"; -$python_libs = "-lpython2.5 -lpthread"; +$python_libs = "$stock_python_library -lpthread"; @python_h = ('PythonTextInterp.h', 'VMDTkinterMenu.h', 'py_commands.h', @@ -2350,8 +2327,8 @@ # XFree 4.0 Direct Rendering Interface and GLX $opengl_dep_dir = "/usr/X11R6"; - $opengl_dep_include = "-I$opengl_dep_dir/include"; - $opengl_dep_library = "-L$opengl_dep_dir/lib"; + $opengl_dep_include = "-Igentoo-opengl-include"; + $opengl_dep_library = "-Lgentoo-opengl-libs"; $opengl_dep_libs = "-lGL"; # $opengl_dep_libs = "-L/usr/X11R6/lib -lGL -lXext -lX11"; @@ -2381,15 +2358,15 @@ $arch_lopts .= "-i-static "; } else { # compling with GCC - $arch_cc = "gcc"; - $arch_ccpp = "g++"; + $arch_cc = "gentoo-gcc"; + $arch_ccpp = "gentoo-g++"; $arch_depend_flag = "-MM"; - $arch_shld = "g++ -shared"; + $arch_shld = "gentoo-g++ -shared"; $arch_shlibname = "so"; $arch_shcppopts = "-fPIC"; - $arch_shldopts = ""; - $arch_opt_flag = "-m32 -fno-for-scope -Wno-deprecated -Wall -Wno-unknown-pragmas -O3"; - $arch_copts = "-m32 -Wall -Wno-unknown-pragmas -O3"; + $arch_shldopts = "gentoo-ldflags"; + $arch_opt_flag = "gentoo-cflags"; + $arch_copts = "gentoo-cflags"; if ($config_static) { $arch_lopts = "-static"; @@ -2407,14 +2384,13 @@ $arch_cppopts = ""; if ($config_cuda) { - $arch_nvcc = "/usr/local/cuda-4.0/bin/nvcc"; $arch_nvccflags = "--ptxas-options=-v " . "-gencode arch=compute_13,code=sm_13 " . "-gencode arch=compute_20,code=sm_20 " . "-gencode arch=compute_20,code=compute_20 " . "--ftz=true "; - $arch_nvccflags .= " --machine 32 -O3 -Xcompiler \"-m32\" $cuda_include"; - $cuda_library = "-L/usr/local/cuda-4.0/lib"; + $arch_nvccflags .= "gentoo-nvflags $cuda_include"; + $cuda_library = "-Lgentoo-cuda-lib"; $cuda_libs = "-Wl,-rpath -Wl,\$\$ORIGIN/ -lcudart"; } # this is to make tcl happy @@ -2513,7 +2489,7 @@ if ($config_cuda) { $arch_nvccflags .= " --machine 64 -O3 $cuda_include"; - $cuda_library = "-L/usr/local/cuda-10.2/lib64"; + $cuda_library = "-Lgentoo-cuda-lib"; } $arch_lex = "flex"; # has problems with vendor lex @@ -3502,11 +3478,11 @@ DEFINES = $DEFINES # compiler and compiler directives -CC = $arch_cc -CFLAGS = $arch_copts -DARCH_$config_arch \$(DEFINES) \$(INCDIRS) $rpm_optflags +CC = gentoo-gcc +CFLAGS = gentoo-cflags -DARCH_$config_arch \$(DEFINES) \$(INCDIRS) $rpm_optflags -CCPP = $arch_ccpp -CPPFLAGS = $arch_opt_flag $arch_cppopts -DARCH_$config_arch \$(DEFINES) \$(INCDIRS) $rpm_optflags +CCPP = gentoo-g++ +CPPFLAGS = gentoo-cxxflags $arch_cppopts -DARCH_$config_arch \$(DEFINES) \$(INCDIRS) $rpm_optflags NVCC = $arch_nvcc NVCCFLAGS = $arch_nvccflags -DARCH_$config_arch \$(DEFINES) \$(INCDIRS) @@ -3555,7 +3531,7 @@ $config_progname: y.tab.h \$(VMD_OBJS) \$(VMD_PTX) \$(ECHO) "Linking " \$\@ "..."; \\ \$(CD) $vmd_arch_dir ; \\ - \$(CCPP) \$(CPPFLAGS) -I$vmd_src_dir -o \$\@ \$(VMD_OBJS) \$(LOADLIBES) ; + \$(CCPP) \$(LDFLAGS) \$(CPPFLAGS) -I$vmd_src_dir -o \$\@ \$(VMD_OBJS) \$(LOADLIBES) ; \$(COMPILERC) \$(RCFLAGS) install: @@ -3596,8 +3572,7 @@ -\$(COPY) ../data/.vmdrc ../data/.vmdsensors ../data/vmd_completion.dat "$install_library_dir" \$(CD) $vmd_bin_dir ; \\ if [ -f run_vmd_tmp ]; then \$(DELETE) run_vmd_tmp; fi ; \\ - if [ ! -x "/bin/csh" ]; then \\ - \$(ECHO) "Info: /bin/csh shell not found, installing Bourne shell startup script instead" ; \\ + if [ -x "/bin/bash" ]; then \\ \$(ECHO) '#!/bin/sh' >> run_vmd_tmp ; \\ \$(ECHO) 'defaultvmddir="$install_library_dir"' >> run_vmd_tmp ; \\ \$(ECHO) 'vmdbasename=vmd' >> run_vmd_tmp ; \\ --- a/src/Makefile.old 2020-09-09 18:22:46.234818925 +0200 +++ b/src/Makefile 2020-09-09 18:37:22.356511690 +0200 @@ -647,7 +647,7 @@ vmd_LINUXAMD64: y.tab.h $(VMD_OBJS) $(VMD_PTX) $(ECHO) "Linking " $@ "..."; \ $(CD) ../LINUXAMD64 ; \ - $(CCPP) $(CPPFLAGS) -I../src -o $@ $(VMD_OBJS) $(LOADLIBES) ; + $(CCPP) $(LDFLAGS) $(CPPFLAGS) -I../src -o $@ $(VMD_OBJS) $(LOADLIBES) ; $(COMPILERC) $(RCFLAGS) install: @@ -660,10 +660,6 @@ if [ ! -d "/usr/local/lib/vmd"/doc ]; then \ $(MAKEDIR) "/usr/local/lib/vmd"/doc; \ fi - -$(COPY) ../Announcement "/usr/local/lib/vmd" - -$(COPY) ../README "/usr/local/lib/vmd" - -$(COPY) ../LICENSE "/usr/local/lib/vmd" - -$(COPY) ../doc/ug.pdf "/usr/local/lib/vmd"/doc if [ -f /usr/local/lib/vmd/vmd_LINUXAMD64 ]; then \ $(MOVE) "/usr/local/lib/vmd/vmd_LINUXAMD64" "/usr/local/lib/vmd/OLD_vmd_LINUXAMD64" ; $(DELETE) "/usr/local/lib/vmd/OLD_vmd_LINUXAMD64" ; fi -$(COPY) ../LINUXAMD64/vmd_LINUXAMD64 "/usr/local/lib/vmd"