#
# CMake project file for UNRES 
# 

enable_language (Fortran)

#================================
# Set source file lists for different compilation flags
#================================
set(UNRES_MD_SRC0 
	 data/names.F90
	 data/io_units.F90
	 data/calc_data.F90
	 data/compare_data.F90
	 data/control_data.F90
	 data/CSA_data.F90
	 data/energy_data.F90
	 data/geometry_data.F90
	 data/map_data.F90
	 data/MCM_data.F90
	 data/MD_data.F90
	 data/MPI_data.F90
	 data/REMD_data.F90
	 data/comm_local.F90
         inform.F90
	 keys.F90
	 math2.F90
	 iounit.F90
	 linmin.F90
	 minima.F90
	 output.F90
	 scales.F90
         search.F90
         optsave_dum.F90
	 prng_32.F90
	 math.F90
	 random.F90
	 geometry.F90
         io_base.F90
	 energy.F90
	 check_bond.F90
	 control.F90
	 MPI.F90
	 regularize.F90
	 compare.F90
	 map.F90
	 muca_md.F90
	 MCM_MD.F90
	 io.F90
	 MREMD.F90
	 CSA.F90
	 unres.F90
	 MD.F90
	 REMD.F90
)

if(UNRES_NEWGRAD)
 set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} 
       fdisy.F90 fdiag.F90 machpd.F90 
       quindibisectok.F90
       quindet2ok.F90)
endif()

set(UNRES_MD_SRC1
 	data/minim_data.F90 
)

set(UNRES_MD_SRC2
	minim.F90
	md_calc.F90 
)

set(UNRES_MD_SRC3 
	io_config.F90
)


#================================================
# Set compiler flags for different sourcefiles  
#================================================
if (Fortran_COMPILER_NAME STREQUAL "ifort")
  set (CMAKE_Fortran_FLAGS_RELEASE " ")
  set (CMAKE_Fortran_FLAGS_DEBUG   "-O0 -g -traceback")
#  set(FFLAGS0 "-fpp -c -CB -g -ip " ) 
  set(FFLAGS0 "-O3 -ip -fpp   -mcmodel=large" ) 
#  set(FFLAGS0 "-O0 -CB -CA -g" )
  set(FFLAGS1 "-fpp -c -O " ) 
  set(FFLAGS2 "-fpp -c -g -CA -CB ")
  set(FFLAGS3 "-fpp -c -g -O0 " )
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
  set(FFLAGS0 "-std=legacy -I. " ) 
  set(FFLAGS1 "-std=legacy -g -I. " ) 
  set(FFLAGS2 "-std=legacy -I. ")
  set(FFLAGS3 "-std=legacy -I. " )
endif (Fortran_COMPILER_NAME STREQUAL "ifort")


# Add MPI compiler flags
if(UNRES_WITH_MPI)
  set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
  set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
  set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
  set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
endif(UNRES_WITH_MPI)

set_property(SOURCE ${UNRES_MD_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )

#=========================================
# Settings for GAB force field 
#=========================================
if(UNRES_MD_FF STREQUAL "GAB" )
  # set preprocesor flags   
  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")

#=========================================
#  Settings for E0LL2Y force field
#=========================================
elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
  # set preprocesor flags   
  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
elseif(UNRES_MD_FF STREQUAL "NEWCORR")
  # set preprocesor flags   
  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0  -DNEWCORR -DCORRCD" )


#=========================================
#  Settings for 4P force field
#=========================================
elseif(UNRES_MD_FF STREQUAL "4P")
  set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
endif(UNRES_MD_FF STREQUAL "GAB")

if(UNRES_NEWGRAD)
# set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG ")
set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG -DSC_END -DLBFGS")
endif()
# set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ")


#=========================================
# System specific flags
#=========================================
if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
  set(CPPFLAGS "${CPPFLAGS} -DLINUX") 
endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")

#=========================================
# Compiler specific flags
#=========================================

if (Fortran_COMPILER_NAME STREQUAL "ifort")
  # Add ifort preprocessor flags
  set(CPPFLAGS "${CPPFLAGS} -DPGI") 
elseif (Fortran_COMPILER_NAME STREQUAL "f95")
  # Add new gfortran flags
  set(CPPFLAGS "${CPPFLAGS} -DG77") 
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
  # Add old gfortran flags
  set(CPPFLAGS "${CPPFLAGS} -DG77")
elseif (Fortran_COMPILER_NAME STREQUAL "pgF90")
  set(CPPFLAGS "${CPPFLAGS} -DPGI")
  FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
  list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
endif (Fortran_COMPILER_NAME STREQUAL "ifort")

#=========================================
# Add MPI preprocessor flags
#=========================================
if (UNRES_WITH_MPI)
  set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI") 
endif(UNRES_WITH_MPI)

#=========================================
# Add 64-bit specific preprocessor flags
#=========================================
if (architektura STREQUAL "64")
  set(CPPFLAGS "${CPPFLAGS} -DAMD64")
endif (architektura STREQUAL "64")


#========================================
#  Setting binary name
#========================================
if(UNRES_WITH_MPI) 
  # binary with mpi
  if(UNRES_NEWGRAD)
   set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_NEWGRAD.exe")
  else()
   set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
  endif()
else(UNRES_WITH_MPI)
  # binary without mpi
  if(UNRES_NEWGRAD)
   set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_NEWGRAD.exe")
  else()
   set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
  endif()
endif(UNRES_WITH_MPI)  

#=========================================
# cinfo.F90 workaround for cmake
#=========================================
# get the current date  
TODAY(DATE)
# generate cinfo.F90

set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90")
FILE(WRITE ${CINFO}
"! CMake generated file cinfo.F90
       subroutine cinfo
       use io_units
       write(iout,*)'++++ Compile info ++++'
       write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
")

CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")

FILE(APPEND ${CINFO} 
"       write(iout,*)'++++ End of compile info ++++'  
       return 
       end ")

# add include path
set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 PROPERTY COMPILE_FLAGS "${FFLAGS} -I${CMAKE_CURRENT_SOURCE_DIR}")

#=========================================
# Set full unres MD sources
#=========================================
set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC1} ${UNRES_MD_SRC2} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 )
set_property(SOURCE ${UNRES_MD_SRCS} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )

#=========================================
# Build the binary
#=========================================
add_executable(UNRES_BIN ${UNRES_MD_SRCS} )
set_target_properties(UNRES_BIN PROPERTIES OUTPUT_NAME ${UNRES_BIN})
set_property(TARGET UNRES_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )


#=========================================
# Link libraries
#=========================================
# link MPI library (libmpich.a)  

if(UNRES_WITH_MPI)
  target_link_libraries( UNRES_BIN ${MPI_Fortran_LIBRARIES} )
endif(UNRES_WITH_MPI)
# link libxdrf.a 
#message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
target_link_libraries( UNRES_BIN xdrf )

#=========================================
# Install Path
#=========================================
install(TARGETS UNRES_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}) 

#=========================================
# TESTS 
#=========================================

#-- Copy all the data files from the test directory into the source directory
#SET(UNRES_TEST_FILES
#	ala10.inp
#    )

#FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
#      SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
#      MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
#      ADD_CUSTOM_COMMAND (
#          TARGET     ${UNRES_BIN}
#          POST_BUILD
#          COMMAND    ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
#      )
#ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})

#=========================================
# Generate data test files
#=========================================
#  test_single_ala.sh
#=========================================

FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
"#!/bin/sh
export POT=GB
export PREFIX=ala10
#-----------------------------------------------------------------------------
UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
#-----------------------------------------------------------------------------
DD=${CMAKE_SOURCE_DIR}/PARAM
export BONDPAR=$DD/bond.parm
export THETPAR=$DD/thetaml.5parm
export ROTPAR=$DD/scgauss.parm
export TORPAR=$DD/torsion_631Gdp.parm
export TORDPAR=$DD/torsion_double_631Gdp.parm
export ELEPAR=$DD/electr_631Gdp.parm
export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
export SCPPAR=$DD/scp.parm
export SCCORPAR=$DD/sccor_pdb_shelly.dat
export PATTERN=$DD/patterns.cart
#-----------------------------------------------------------------------------
$UNRES_BIN
")

#
# File permissions workaround
#
FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh 
	DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
	FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
)



#=========================================
#  ala10.inp
#=========================================

file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
"ala10 unblocked
SEED=-1111333 MD ONE_LETTER rescale_mode=2 
nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
reset_moment=1000 reset_vel=1000
WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
WVDWPP=0.11371 WHPB=1.00000                                                    &
CUTOFF=7.00000 WCORR4=0.00000
12
XAAAAAAAAAAX 
 0
 0
   90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000 
   90.0000   90.0000
  180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
  180.0000
  110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000 
  110.0000  110.0000
 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 -120.0000 -120.0000
")

if(UNRES_MD_FF STREQUAL "E0LL2Y")

FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )

FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )

FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )

FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )

FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )

FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )

FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )

FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )

FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )

FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )


FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )

FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )

FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )

FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )

FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_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/matplotlib_fit_hist.py
        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/matplotlib_hist.py
        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} 
        FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
)



#=========================================
#  test_prota_E0LL2Y.sh
#=========================================

FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_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=$DD/bond_AM1.parm
export THETPAR=$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
#-----------------------------------------------------------------------------
echo CTEST_FULL_OUTPUT
$UNRES_BIN
./prota_unres_energy_check.sh $1 ${UNRES_BIN}
")

#
# File permissions workaround
#
FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh 
	DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
	FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
)

#  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/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=$DD/bond_AM1.parm
export THETPAR=$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
#-----------------------------------------------------------------------------
echo CTEST_FULL_OUTPUT
${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
./prota_unres_energy_check.sh $1 ${UNRES_BIN}
")

#
# 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
)


endif(UNRES_MD_FF STREQUAL "E0LL2Y")



# Add tests

if(NOT UNRES_WITH_MPI)
                  
  if(UNRES_MD_FF STREQUAL "GAB")
    add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
    add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )                                        
  endif(UNRES_MD_FF STREQUAL "GAB")
 
  if(UNRES_MD_FF STREQUAL "E0LL2Y")
    add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
    add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
    add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
    add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
    add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
    add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
    add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
    add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
    add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
  endif(UNRES_MD_FF STREQUAL "E0LL2Y")

else(NOT UNRES_WITH_MPI)


  if(UNRES_MD_FF STREQUAL "GAB")
    add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
    add_test(NAME UNRES_M_CHECKGRAD1_homology COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
  endif(UNRES_MD_FF STREQUAL "GAB")

  if(UNRES_MD_FF STREQUAL "E0LL2Y")
    add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
    add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
    add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
    add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
    add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
    add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
    add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
    add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
    add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
    add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
    add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
  endif(UNRES_MD_FF STREQUAL "E0LL2Y")

endif(NOT UNRES_WITH_MPI)


 
