SCHWED-2560: updated dependencies to OST 1.7

CMakeLists.txt

@@ -86,7 +86,7 @@ if(NOT DISABLE_DOCUMENTATION)
   # set this to the URL corresponding to the version of OST you are using
   set(OST_DOC_URL "http://www.openstructure.org/docs/dev")
 endif()
-find_package(OPENSTRUCTURE 1.6 REQUIRED 
+find_package(OPENSTRUCTURE 1.7 REQUIRED 
              COMPONENTS io mol seq seq_alg mol_alg conop img mol_mm)
 
 if(CMAKE_COMPILER_IS_GNUCXX)

conf-scripts/bc2-conf

@@ -4,15 +4,6 @@
 # build directory. Does not work from top-level dir.
 # Meant to work on bc2 cluster (and probably nowhere else)!
 
-function usage_centos5
-{
-  echo 'usage:'  
-  echo '  bc2-conf <OST_ROOT> <EIGEN3_INCLUDE_DIR> [OPTIONS]'
-  echo '  OST_ROOT is the staging directory of OST.'
-  echo '  Valid options are anything that CMake accepts.'
-  exit 1
-}
-
 function usage_centos6
 {
   echo 'usage:'
@@ -50,15 +41,16 @@ if test "$CENTOS_MAJOR" == "6"; then
             fi
         done
     else
-        module load OpenStructure/1.5.0-goolf-1.4.10
+        # TODO
+        # module load OpenStructure/1.6.0-goolf-1.4.10_20161111
+        echo 'No OST 1.7 module available yet!'
     fi
 
     # load required modules
     module load git/1.8.5.6-goolf-1.4.10 \
                 CMake/2.8.12-goolf-1.4.10 \
                 Python/2.7.5-goolf-1.4.10 \
-                OpenBLAS/0.2.6-gompi-1.4.10-LAPACK-3.4.2 \
-                Eigen/3.2.1-goolf-1.4.10 \
+                Eigen/3.3.1 \
                 Boost/1.53.0-goolf-1.4.10-Python-2.7.5
     # run cmake
     cmake $PROMOD3_SRC                                              \
@@ -66,29 +58,12 @@ if test "$CENTOS_MAJOR" == "6"; then
          -DPYTHON_ROOT=$EBROOTPYTHON                                \
          -DEIGEN3_INCLUDE_DIR="${EBROOTEIGEN}/include"              \
          -DBOOST_ROOT=$EBROOTBOOST                                  \
-         -DBLAS_blas_LIBRARY=${EBROOTOPENBLAS}/lib/libopenblas.so   \
          -DDISABLE_DOCUMENTATION=ON                                 \
-         -DOPTIMIZE=1                                               \
+         -DOPTIMIZE=1 -DENABLE_SSE=1                                \
          $cmd_params
 else
-    # configuration for old BC2
-    if test "$NUM_PARAMS" -lt "2"; then
-        echo 'You must specify the locations of OST and Eigen3 (in'\
-             'that order).';
-        usage_centos5
-    fi
-
-    OST_ROOT=$(cd $1; pwd)
-    shift
-    EIGEN3_INCLUDE_DIR=$(cd $1; pwd)
-    shift
-
-    /import/bc2/soft/app/cmake/2.8.7/Linux/bin/cmake $PROMOD3_SRC \
-        -DOST_ROOT=$OST_ROOT                                      \
-        -DEIGEN3_INCLUDE_DIR=$EIGEN3_INCLUDE_DIR                  \
-        -DBOOST_ROOT=/import/bc2/soft/app/boost/1.47.0/Linux/     \
-        -DPYTHON_ROOT=/import/bc2/soft/app/Python/2.7.5/Linux     \
-        $@
+    echo 'Only the CentOS 6 version of bc2 is supported'
+    # TODO: update for CentOS 7
 fi
 
 

doc/buildsystem.rst

@@ -8,7 +8,7 @@ Dependencies
 --------------------------------------------------------------------------------
 
 |project| is build on top of |ost_l|_ (|ost_s|), requiring at least version
-1.5. |ost_s| must be configured and compiled with ``ENABLE_MM=1`` to use |openmm|_.
+1.7. |ost_s| must be configured and compiled with ``ENABLE_MM=1`` to use |openmm|_.
 To create the build system, |cmake|_ is required in version
 2.8.7 or higher. |python|_ works well from version 2.7. For |ost_s| and the
 |C++| bit of |project|, |boost|_ is required in version 1.53.0 (the same as
@@ -18,8 +18,8 @@ documentation, |sphinx|_ 1.2b1 is required.
 
 The currently preferred versions are:
 
-* |ost_s|_ 1.5
-* |openmm|_ 6.1
+* |ost_s|_ 1.7
+* |openmm|_ 7.1.1
 * |cmake|_ 2.8.12
 * |python|_ 2.7.5
 * |boost|_ 1.53.0