#
# CMake project file for WHAM multichain version 
# 

enable_language (Fortran)

#================================
# Set source file lists
#================================
set(UNRES_WHAM_M_SRC0 
	wham_multparm.F
	bxread.F
	xread.F
	cxread.F
	enecalc1.F 
	energy_p_new.F
	initialize_p.F
	molread_zs.F
	openunits.F
	readrtns.F
	arcos.f
	cartder.f
	cartprint.f
	chainbuild.F
	geomout.F
	gnmr1.f
	icant.f
	intcor.f
	int_from_cart.f
	make_ensemble1.F
	matmult.f
	misc.f
	mygetenv.F
	parmread.F
	permut.F	
	pinorm.f
	printmat.f
	rescode.f
	setup_var.f
	slices.F
	store_parm.F
	timing.F
	wham_calc1.F
        readrtns_compar.F
	read_dist_constr.F
	readpdb.f
	fitsq.f 
	contact.f
	elecont.f
	contfunc.f
	cont_frag.f
	conf_compar.F
	match_contact.f
	angnorm.f
	odlodc.f
	promienie.f
	qwolynes.f
	read_ref_str.F
	rmscalc.f
	secondary.f
	proc_cont.f
	define_pairs.f
	mysort.f
        ssMD.F
)

set(UNRES_WHAM_M_PP_SRC
	bxread.F
	chainbuild.F
	conf_compar.F
	cxread.F
	enecalc1.F
	energy_p_new.F
	geomout.F
	initialize_p.F
	make_ensemble1.F
	molread_zs.F
	mygetenv.F
	openunits.F
	parmread.F
	permut.F	
	read_ref_str.F
	read_dist_constr.F
	readrtns_compar.F
	readrtns.F
	slices.F
	store_parm.F
	timing.F
	wham_calc1.F
	wham_multparm.F
	xread.F
	proc_proc.c
) 


#================================================
# Set comipiler flags for different sourcefiles  
#================================================
if (Fortran_COMPILER_NAME STREQUAL "ifort")
  set(FFLAGS0 "-g -CB -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
  set(FFLAGS0 "-std=legacy -g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
else ()
  set(FFLAGS0 "-g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
endif (Fortran_COMPILER_NAME STREQUAL "ifort")


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

set_property(SOURCE ${UNRES_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )

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


#=========================================
#  Settings for E0LL2Y force field
#=========================================
elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
  # set preprocesor flags   
  set(CPPFLAGS "PROCOR  -DSPLITELE -DSCCORPDB" )
endif(UNRES_MD_FF STREQUAL "GAB")

#=========================================
# Additional flags
#=========================================
set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN") 

#=========================================
# 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 "${CPPFLAGS} -DG77") 
else (Fortran_COMPILER_NAME STREQUAL "ifort")
  # Default preprocessor flags
  set(CPPFLAGS "${CPPFLAGS} -DPGI")
endif (Fortran_COMPILER_NAME STREQUAL "ifort")

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

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

#=========================================
# Apply preprocesor flags to *.F files
#=========================================
set_property(SOURCE ${UNRES_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )  


#========================================
#  Setting binary name
#========================================
set(UNRES_WHAM_M_BIN "wham_M_${Fortran_COMPILER_NAME}_${UNRES_MD_FF}.exe")

#=========================================
# cinfo.f workaround for CMake
#=========================================
# get the current date  
TODAY(DATE)
# generate cinfo.f

set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
FILE(WRITE ${CINFO}
"C CMake generated file
       subroutine cinfo
       include 'COMMON.IOUNITS'
       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 ")

# set include paths
set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}"  )

#=========================================
# Set full unres CSA sources
#=========================================
set(UNRES_WHAM_M_SRCS ${UNRES_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)

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

#=========================================
# Link libraries
#=========================================
# link MPI library (libmpich.a)  
target_link_libraries( UNRES_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
# link libxdrf.a 
target_link_libraries( UNRES_WHAM_M_BIN xdrf )


#=========================================
# Install Path
#=========================================
install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)


#=========================================
# 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 ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
#"#!/bin/sh
#export POT=GB
#export PREFIX=ala10
#-----------------------------------------------------------------------------
#UNRES_BIN=./${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=$DD/rotcorr_AM1.parm
#export PATTERN=$DD/patterns.cart
#-----------------------------------------------------------------------------
#$UNRES_BIN
#")

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

#file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
#"ala10 unblocked
#SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
#nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
#reset_moment=1000 reset_vel=1000 MDPDB
#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
#")


# Add tests

#if(NOT UNRES_WITH_MPI)

#  add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )

#endif(NOT UNRES_WITH_MPI)
