if(UNRES_WITH_MPI)
+
+ set(DFA "")
+ set(HCD-5D "")
+ if(UNRES_DFA)
+ set(DFA "_DFA")
+ endif()
+ if(UNRES_5D)
+ set(HCD-5D "_HCD-5D")
+ endif()
+
+ set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
+ set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
+ set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
+
+
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_DOCK.sh
+"#!/bin/sh
+
+${mpiexec} ${boot_lam} ${np} 1 ../../bin/generator $1 $2 0 8 -991234
+cat 2WFU_A.pdb > plik1ter.pdb
+echo TER >> plik1ter.pdb
+cat 2WFU_B.pdb >> plik1ter.pdb
+
+pdb=`ls model??.pdb |wc -w`
+sco=`ls template??.sco |wc -w`
+
+if [ $pdb = 8 ] && [ $sco = 8 ]; then
+ echo '8 starting models generated'
+else
+ exit 1
+fi
+")
+
+FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_DOCK.sh
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+ FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+
if(UNRES_MD_FF STREQUAL "E0LL2Y")
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
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