From 7d44145df3627178abdaa6be46891f9fb0142e2a Mon Sep 17 00:00:00 2001
From: Tyson Whitehead <twhitehead@gmail.com>
Date: Mon, 28 Nov 2016 10:35:56 -0500
Subject: [PATCH] namd: Initial NAMD packaging by Pawel

---
 builder.sh | 43 +++++++++++++++++++++++++++++++++++++++++++
 namd.nix   | 21 +++++++++++++++++++++
 2 files changed, 64 insertions(+)
 create mode 100755 builder.sh
 create mode 100644 namd.nix

diff --git a/builder.sh b/builder.sh
new file mode 100755
index 0000000..857cefd
--- /dev/null
+++ b/builder.sh
@@ -0,0 +1,43 @@
+source $stdenv/setup
+
+PATH=$perl/bin:$PATH
+
+tar xvfz $src
+cd namd-*
+
+tar xvf charm-6.7.0.tar
+cd charm-6.7.0
+
+find . -type f |xargs sed -i 's/\/bin\/cp/cp/g'
+find . -type f |xargs sed -i 's/\/bin\/rm/rm/g'
+find . -type f |xargs sed -i 's/\/lib\/cpp/cpp/g'
+
+./build charm++ multicore-linux64 --no-build-shared --with-production
+cd ..
+
+tar xvfz fftw-linux-x86_64.tar.gz
+mv linux-x86_64 fftw
+tar xvfz tcl8.5.9-linux-x86_64.tar.gz
+mv tcl8.5.9-linux-x86_64 tcl
+tar xvfz tcl8.5.9-linux-x86_64-threaded.tar.gz
+mv tcl8.5.9-linux-x86_64-threaded tcl-threaded
+
+tcsh ./config  Linux-x86_64-g++   --charm-arch multicore-linux64 
+cd Linux-x86_64-g++
+make
+rm -rf obj
+rm -rf src
+rm -rf inc
+rm Make*
+rm -rf plugins
+cp -r ../plugins .
+rm sb
+cp -r ../psfgen ./sb
+mkdir -p $out/multicore
+cp -r * $out/multicore
+cd ..
+rm -rf Linux-x86_64-g++
+
+ln -s $out/multicore/namd2 $out/namd2
+
+
diff --git a/namd.nix b/namd.nix
new file mode 100644
index 0000000..2421830
--- /dev/null
+++ b/namd.nix
@@ -0,0 +1,21 @@
+with import <nixpkgs> {};
+
+stdenv.mkDerivation { 
+  name = "namd-2.11"; 
+  builder = ./builder.sh; 
+  src = fetchurl { 
+    url = http://ppomorsk.sharcnet.ca/namd-2.11.tar.gz;
+    md5 = "8a81eb4c883edbf977d0af05351f6914";
+  };
+
+buildInputs = [
+   bash 
+   tcsh
+ ];
+
+
+
+
+
+  inherit perl; 
+}