#=========================================
# Install Path
#=========================================
-install(TARGETS UNRES_CLUSTER_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_CLUSTER_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
# set preprocesor flags
set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
+elseif(UNRES_MD_FF STREQUAL "4P")
+ set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
endif(UNRES_MD_FF STREQUAL "GAB")
#=========================================
#========================================
# Setting binary name
#========================================
-set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-M_${Fortran_COMPILER_NAME}.exe")
+set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
#=========================================
# cinfo.f workaround for CMake
#=========================================
# Install Path
#=========================================
-install(TARGETS UNRES_CLUSTER_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_CLUSTER_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
set(FFLAGS0 "-g -I. -I${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)
elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
# set preprocesor flags
set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
+elseif(UNRES_MD_FF STREQUAL "4P")
+ set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
endif(UNRES_MD_FF STREQUAL "GAB")
#=========================================
#========================================
# Setting binary name
#========================================
-set(UNRES_CLUSTER_WHAM_BIN "unres_clustMD.exe")
+set(UNRES_CLUSTER_WHAM_BIN "cluster_wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
#=========================================
# cinfo.f workaround for CMake
set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
-
-
#=========================================
# Set full unres CLUSTER sources
#=========================================
#=========================================
add_executable(UNRES_CLUSTER_WHAM_BIN ${UNRES_CLUSTER_WHAM_SRCS} )
set_target_properties(UNRES_CLUSTER_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_BIN})
+set_property(TARGET UNRES_CLUSTER_WHAM_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
#=========================================
# Link libraries
#=========================================
-# link MPI library (libmpich.a)
+# link MPI libraries
if(UNRES_WITH_MPI)
- target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPIF_LIBRARIES} )
+ target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPI_Fortran_LIBRARIES} )
endif(UNRES_WITH_MPI)
# link libxdrf.a
target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf )
#=========================================
-# 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
+# Install Path
#=========================================
+install(TARGETS UNRES_CLUSTER_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
-#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 ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
-
-#endif(NOT UNRES_WITH_MPI)
set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
elseif(UNRES_CSA_FF STREQUAL "4P")
set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
+elseif(UNRES_CSA_FF STREQUAL "GAB" )
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+elseif(UNRES_CSA_FF STREQUAL "E0LL2Y" )
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
endif(UNRES_CSA_FF STREQUAL "CASP3")
#=========================================
#========================================
# Setting binary name
#========================================
-set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_${UNRES_CSA_FF}.exe")
+set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_MPI_${UNRES_CSA_FF}.exe")
#=========================================
# cinfo.f workaround for CMake
#=========================================
# Install Path
#=========================================
-install(TARGETS UNRES_BIN-CSA DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_BIN-CSA DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/CSA)
#=========================================
#========================================
if(UNRES_WITH_MPI)
# binary with mpi
- set(UNRES_BIN "unresMD-M_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
+ set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
else(UNRES_WITH_MPI)
# binary without mpi
- set(UNRES_BIN "unresMD-M_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
+ set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
endif(UNRES_WITH_MPI)
#=========================================
#=========================================
# Install Path
#=========================================
-install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
#=========================================
# TESTS
#========================================
if(UNRES_WITH_MPI)
# binary with mpi
- set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
+ set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
else(UNRES_WITH_MPI)
# binary without mpi
set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
#=========================================
# Install Path
#=========================================
-install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
#=========================================
# TESTS
#========================================
# Setting binary name
#========================================
-set(UNRES_BIN "unres_min_${Fortran_COMPILER_NAME}.exe")
+set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MIN_single_${UNRES_MD_FF}.exe")
#========================================
# cinfo.f workaround for Cmake
#=========================================
# Install Path
#=========================================
-install(TARGETS UNRES_MIN_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_MIN_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MINIM)
elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
# set preprocesor flags
set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
+elseif(UNRES_MD_FF STREQUAL "4P")
+ set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
endif(UNRES_MD_FF STREQUAL "GAB")
#=========================================
#========================================
# Setting binary name
#========================================
-set(UNRES_WHAM_M_BIN "wham_M_${Fortran_COMPILER_NAME}.exe")
+set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
#=========================================
# cinfo.f workaround for CMake
#=========================================
# Install Path
#=========================================
-install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
#=========================================
elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
# set preprocesor flags
set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
+elseif(UNRES_MD_FF STREQUAL "4P")
+ set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
endif(UNRES_MD_FF STREQUAL "GAB")
#========================================
# Setting binary name
#========================================
-set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}.exe")
+set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
#=========================================
# cinfo.f workaround for CMake
#=========================================
add_executable(UNRES_WHAM_BIN ${UNRES_WHAM_SRCS} )
set_target_properties(UNRES_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_BIN})
-
-#set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
+set_property(TARGET UNRES_WHAM_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_BIN ${MPIF_LIBRARIES} )
+# link MPI libraries
+target_link_libraries( UNRES_WHAM_BIN ${MPI_Fortran_LIBRARIES} )
# link libxdrf.a
target_link_libraries( UNRES_WHAM_BIN xdrf )
#=========================================
+# Install Path
+#=========================================
+install(TARGETS UNRES_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
+
+
+#=========================================
# TESTS
#=========================================
#=========================================
add_executable(UNRES_XDRF2PDB_BIN-M ${UNRES_XDRF_XDRF2PDB_SRC-M} )
target_link_libraries(UNRES_XDRF2PDB_BIN-M xdrf )
-set_target_properties(UNRES_XDRF2PDB_BIN-M PROPERTIES OUTPUT_NAME xdrf-M2pdb )
+set_target_properties(UNRES_XDRF2PDB_BIN-M PROPERTIES OUTPUT_NAME xdrf2pdb-mult )
set_property(TARGET UNRES_XDRF2PDB_BIN-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
add_executable(UNRES_XDRF2PDBM_BIN-M ${UNRES_XDRF_XDRF2PDB-M_SRC-M} )
target_link_libraries( UNRES_XDRF2PDBM_BIN-M xdrf )
-set_target_properties(UNRES_XDRF2PDBM_BIN-M PROPERTIES OUTPUT_NAME xdrf-M2pdb-m )
+set_target_properties(UNRES_XDRF2PDBM_BIN-M PROPERTIES OUTPUT_NAME xdrf2pdb-m-mult )
set_property(TARGET UNRES_XDRF2PDBM_BIN-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
#=========================================
# Install Path
#=========================================
-install(TARGETS UNRES_XDRF2PDB_BIN-M DESTINATION ${CMAKE_INSTALL_PREFIX})
-install(TARGETS UNRES_XDRF2PDBM_BIN-M DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_XDRF2PDB_BIN-M DESTINATION ${CMAKE_INSTALL_PREFIX}/xdrfpdb)
+install(TARGETS UNRES_XDRF2PDBM_BIN-M DESTINATION ${CMAKE_INSTALL_PREFIX}/xdrfpdb)
#=========================================
# Install Path
#=========================================
-install(TARGETS xdrf2pdb DESTINATION ${CMAKE_INSTALL_PREFIX})
-install(TARGETS xdrf2pdb-m DESTINATION ${CMAKE_INSTALL_PREFIX})
-install(TARGETS xdrf2x DESTINATION ${CMAKE_INSTALL_PREFIX})
-install(TARGETS xdrf2ang DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS xdrf2pdb DESTINATION ${CMAKE_INSTALL_PREFIX}/xdrfpdb)
+install(TARGETS xdrf2pdb-m DESTINATION ${CMAKE_INSTALL_PREFIX}/xdrfpdb)
+install(TARGETS xdrf2x DESTINATION ${CMAKE_INSTALL_PREFIX}/xdrfpdb)
+install(TARGETS xdrf2ang DESTINATION ${CMAKE_INSTALL_PREFIX}/xdrfpdb)
#=========================================