X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2FCMakeLists.txt;h=758582dfc11c4084d8562780a7bfa5881c0405fa;hb=d3d989108f2d77732ef9ae4b6d0594ca94b3b25f;hp=1c2614d3ead82be36f7cce5e752dee69062e5987;hpb=5f3214b3b9cd011afb780bcaecdf4b4f95bcbbac;p=unres.git

diff --git a/source/cluster/wham/src/CMakeLists.txt b/source/cluster/wham/src/CMakeLists.txt
index 1c2614d..758582d 100644
--- a/source/cluster/wham/src/CMakeLists.txt
+++ b/source/cluster/wham/src/CMakeLists.txt
@@ -60,14 +60,14 @@ set(UNRES_CLUSTER_WHAM_PP_SRC
 
 
 #================================================
-# Set comipiler flags for different sourcefiles  
+# Set compiler flags for different sourcefiles  
 #================================================
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
-  set(FFLAGS0 "-ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " ) 
+  set(FFLAGS0 "-mcmodel=medium -shared-intel -ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " ) 
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
-  set(FFLAGS0 "-std=legacy -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " ) 
+  set(FFLAGS0 "-std=legacy -mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " ) 
 else ()
-  set(FFLAGS0 "-I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " ) 
+  set(FFLAGS0 "-mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " ) 
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 #=========================================
@@ -92,6 +92,8 @@ if(UNRES_MD_FF STREQUAL "GAB" )
 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
    # set preprocesor flags   
    set(CPPFLAGS "PROCOR  -DSPLITELE -DSCCORPDB" )
+elseif(UNRES_MD_FF STREQUAL "4P")
+  set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 endif(UNRES_MD_FF STREQUAL "GAB")
 
 #=========================================
@@ -170,3 +172,87 @@ target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf )
 install(TARGETS UNRES_CLUSTER_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
 
 
+#=========================================
+# TESTS 
+#=========================================
+
+#  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
+  if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
+     MESSAGE (STATUS "LAM MPI library detected")
+     set (boot_lam "-boot")
+  else()
+     set (boot_lam "")
+  endif()
+
+  if (UNRES_SRUN)
+   set (np "-n")
+   set (mpiexec "srun")
+  elseif(UNRES_MPIRUN)
+   set (np "-np")
+   set (mpiexec "mpirun")
+  else()
+   set (np "-np")
+   set (mpiexec "mpiexec")
+  endif()
+
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
+"#!/bin/sh
+export POT=GB
+export INPUT=$1
+export INTIN=1L2Y_wham
+export OUTPUT=1L2Y_clust
+export PDB=CART
+export COORD=CX
+export PRINTCOOR=PRINT_PDB
+#-----------------------------------------------------------------------------
+CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_BIN}
+#-----------------------------------------------------------------------------
+DD=${CMAKE_SOURCE_DIR}/PARAM
+export BONDPAR=$DD/bond_AM1.parm
+export THETPAR=$DD/theta_abinitio.parm
+export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
+export TORPAR=$DD/torsion_631Gdp.parm
+export TORDPAR=$DD/torsion_double_631Gdp.parm
+export ELEPAR=$DD/electr_631Gdp.parm
+export SIDEPAR=$DD/scinter_$POT.parm
+export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
+export SCPPAR=$DD/scp.parm
+export SCCORPAR=$DD/sccor_am1_pawel.dat
+export THETPARPDB=$DD/thetaml.5parm
+export ROTPARPDB=$DD/scgauss.parm
+export PATTERN=$DD/patterns.cart
+export CONTFUNC=GB
+export SIDEP=$DD/contact.3.parm
+export SCRATCHDIR=.
+#-----------------------------------------------------------------------------
+echo CTEST_FULL_OUTPUT
+${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN 
+./cluster_wham_check.sh $1 
+")
+
+#
+# File permissions workaround
+#
+FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh 
+	DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+	FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/cluster_wham_check.sh
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} 
+        FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_clust.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.cx
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+
+if(UNRES_MD_FF STREQUAL "E0LL2Y")
+    add_test(NAME CLUSTER_WHAM_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh 1L2Y_clust 2 )
+endif(UNRES_MD_FF STREQUAL "E0LL2Y")