# 

enable_language (Fortran)

set(UNRES_DOCK
        generator.f
)


if (Fortran_COMPILER_NAME STREQUAL "gfortran")
  set(CPPFLAGS "${CPPFLAGS} -DGFORTRAN") 
endif (Fortran_COMPILER_NAME STREQUAL "gfortran")


#=========================================
# Build the binaries
#=========================================
add_executable(UNRES_DOCK_BIN   ${UNRES_DOCK} )
set_target_properties(UNRES_DOCK_BIN PROPERTIES OUTPUT_NAME generator )
set_property(TARGET UNRES_DOCK_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )


#=========================================
# Install Path
#=========================================
install(TARGETS UNRES_DOCK_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/unres-dock)

# Add 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()





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 "*" )


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_abinitio_old_ext.parm
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_631Gdp_old_ext.parm
export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
export ELEPAR=$DD/electr_631Gdp_ext.parm
export SIDEPAR=$DD//scinter_GB_ext_lip.parm
export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
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_abinitio_old_ext.parm
export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
export TORPAR=$DD/torsion_631Gdp_old_ext.parm
export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
export ELEPAR=$DD/electr_631Gdp_ext.parm
export SIDEPAR=$DD/scinter_GB_ext_lip.parm
export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
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_abinitio_old_ext.parm
export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
export TORPAR=$DD/torsion_631Gdp_old_ext.parm
export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
export ELEPAR=$DD/electr_631Gdp_ext.parm
export SIDEPAR=$DD/scinter_GB_ext_lip.parm
export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
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 )


  elseif(UNRES_MD_FF STREQUAL "NEWCORR")

   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dock_newcorr/
      DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )

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)