X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres-dock%2FCMakeLists.txt;h=a6dced825c56fbb22cce207162fee2e0c504e610;hb=c7884d54662844eded74af2e6c26c427ee6b26b2;hp=0d09fca9a48920e1365da17c8efbaabde7d1511e;hpb=9871d519471d253de8e09bc983cb395dc7a95173;p=unres.git

diff --git a/source/unres-dock/CMakeLists.txt b/source/unres-dock/CMakeLists.txt
index 0d09fca..a6dced8 100644
--- a/source/unres-dock/CMakeLists.txt
+++ b/source/unres-dock/CMakeLists.txt
@@ -48,16 +48,23 @@ install(TARGETS UNRES_DOCK_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/unres-dock)
 
 
 
-FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dock/
-      DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
 
 
 if(UNRES_WITH_MPI)
   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 
-  set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
-  set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
-  set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
+  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dock/
+      DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
+
+   if (UNRES_5D)
+   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
+   set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
+   set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
+   else()
+   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
+   set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
+   set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
+   endif()
 
 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 "#!/bin/sh
@@ -167,7 +174,7 @@ export SIDEP=$DD/contact_ext.3.parm
 export SCRATCHDIR=.
 #-----------------------------------------------------------------------------
 echo CTEST_FULL_OUTPUT
-${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN 
+${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN |uniq
 ./cluster_wham_check.sh $1
 ")
 
@@ -186,5 +193,146 @@ FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
     add_test(NAME UNRES_M_DOCK_cluster COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh cluster 2 )
 
 
+  elseif(UNRES_MD_FF STREQUAL "NEWCORR")
+
+   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dock_newcorr/
+      DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
+
+   if (UNRES_5D)
+   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
+   set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
+   set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
+   else()
+   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
+   set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
+   set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
+   endif()
+
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
+"#!/bin/sh
+export POT=GB
+export FGPROCS=$2
+export PREFIX=$1
+#-----------------------------------------------------------------------------
+UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
+#-----------------------------------------------------------------------------
+DD=${CMAKE_SOURCE_DIR}/PARAM
+export BONDPAR=$DD/bond_AM1_ext_dum.parm
+export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
+export THETPARPDB=$DD/thetaml_ext.5parm
+export ROTPARPDB=$DD/scgauss_ext.parm
+export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
+export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
+export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
+export ELEPAR=$DD/electr_631Gdp_ext.parm
+export SIDEPAR=$DD//scinter_GB_ext_lip.parm
+export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
+export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
+export SCPPAR=$DD/scp_ext.parm
+export PATTERN=$DD/patterns.cart
+export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
+#-----------------------------------------------------------------------------
+echo CTEST_FULL_OUTPUT
+${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
+./mremd_check.sh $1 
+")
+
+#
+# File permissions workaround
+#
+FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_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(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
+"#!/bin/sh
+export POT=GB
+export PREFIX=$1
+#-----------------------------------------------------------------------------
+WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
+#-----------------------------------------------------------------------------
+DD=${CMAKE_SOURCE_DIR}/PARAM
+export BONDPAR=$DD/bond_AM1_ext_dum.parm
+export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
+export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
+export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
+export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
+export ELEPAR=$DD/electr_631Gdp_ext.parm
+export SIDEPAR=$DD/scinter_GB_ext_lip.parm
+export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
+export SCPPAR=$DD/scp_ext.parm
+export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
+export THETPARPDB=$DD/thetaml_ext.5parm
+export ROTPARPDB=$DD/scgauss_ext.parm
+export PATTERN=$DD/patterns.cart
+export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
+export CONTFUNC=GB
+export SIDEP=$DD/contact_ext.3.parm
+export SCRATCHDIR=.
+#-----------------------------------------------------------------------------
+echo CTEST_FULL_OUTPUT
+${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN 
+./wham_check.sh $1
+")
+
+#
+# File permissions workaround
+#
+FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/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(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
+"#!/bin/sh
+export POT=GB
+export INPUT=$1
+export INTIN=wham
+export OUTPUT=clust
+export PDB=CART
+export COORD=CX
+export PRINTCOOR=PRINT_PDB
+#-----------------------------------------------------------------------------
+CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
+#-----------------------------------------------------------------------------
+DD=${CMAKE_SOURCE_DIR}/PARAM
+export BONDPAR=$DD/bond_AM1_ext_dum.parm
+export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
+export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
+export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
+export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
+export ELEPAR=$DD/electr_631Gdp_ext.parm
+export SIDEPAR=$DD/scinter_GB_ext_lip.parm
+export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
+export SCPPAR=$DD/scp_ext.parm
+export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
+export THETPARPDB=$DD/thetaml_ext.5parm
+export ROTPARPDB=$DD/scgauss_ext.parm
+export PATTERN=$DD/patterns.cart
+export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
+export CONTFUNC=GB
+export SIDEP=$DD/contact_ext.3.parm
+export SCRATCHDIR=.
+#-----------------------------------------------------------------------------
+echo CTEST_FULL_OUTPUT
+${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN |uniq
+./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
+)
+
+
+    add_test(NAME UNRES_M_DOCK_generator COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_DOCK.sh 2WFU_A.pdb 2WFU_B.pdb )
+    add_test(NAME UNRES_M_DOCK_mremd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 2WFU_dock 1 8 )
+    add_test(NAME UNRES_M_DOCK_wham COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh wham 2)
+    add_test(NAME UNRES_M_DOCK_cluster COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh cluster 2 )
+
   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 endif(UNRES_WITH_MPI)