Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda.pl:unres into prerelease-3.2.1
Conflicts:
source/cluster/wham/src-M/Makefile-MPICH-gfortran
source/cluster/wham/src-M/Makefile-MPICH-ifort
#=========================================
# Install Path
#=========================================
-install(TARGETS UNRES_CLUSTER_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_CLUSTER_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
BIN=/home/adam/UNRES/bin
-INSTALL_DIR = /usr/local/mpich-1.2.7p1-intel
FC= ifort
OPT = -O3 -ip -w
FFLAGS = ${OPT} -I.
cc -o compinfo compinfo.c
./compinfo | true
${FC} -c cinfo.f
- $(FC) ${OPT} ${objects} cinfo.o ${LIBS} -o ../../../../bin/cluster/unres_clust-ifort.exe
+ $(FC) ${OPT} ${objects} cinfo.o ${LIBS} -o ../../../../bin/cluster/cluster_unres_ifort.exe
clean:
/bin/rm *.o
cc -o compinfo compinfo.c
./compinfo | true
${FC} -c cinfo.f
- $(FC) ${OPT} ${objects} cinfo.o ${LIBS} -o ${BIN}/unres_clust-pff90.exe
+ $(FC) ${OPT} ${objects} cinfo.o ${LIBS} -o ${BIN}/cluster_unres_pgf90.exe
clean:
/bin/rm *.o
elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
# set preprocesor flags
set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
+elseif(UNRES_MD_FF STREQUAL "4P")
+ set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
endif(UNRES_MD_FF STREQUAL "GAB")
#=========================================
#========================================
# Setting binary name
#========================================
-set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-M_${Fortran_COMPILER_NAME}.exe")
+set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
#=========================================
# Set full unres CLUSTER sources
#=========================================
# 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)
GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-GAB: BIN = ../../../../bin/cluster/unres_clustMD-mult_gfort_MPICH_GAB.exe
+GAB: BIN = ../../../../bin/cluster/cluster_wham-mult_ifort_MPICH_GAB.exe
GAB: ${object} xdrf/libxdrf.a
cc -o compinfo compinfo.c
./compinfo | true
4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-4P: BIN = ../../../../bin/cluster/unres_clustMD-mult_gfort_MPICH_4P.exe
+4P: BIN = ../../../../bin/cluster/cluster_wham-mult_ifort_MPICH_4P.exe
4P: ${object} xdrf/libxdrf.a
cc -o compinfo compinfo.c
./compinfo | true
E0LL2Y: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-DCLUST -DSPLITELE -DLANG0
-E0LL2Y: BIN = ../../../../bin/cluster/unres_clustMD-mult_gfort_MPICH_E0LL2Y.exe
+E0LL2Y: BIN = ../../../../bin/cluster/cluster_wham-mult_ifort_MPICH_E0LL2Y.exe
E0LL2Y: ${object} xdrf/libxdrf.a
cc -o compinfo compinfo.c
./compinfo | true
.F.o:
${FC} ${FFLAGS} ${CPPFLAGS} ${FFLAGS} $*.F
-objects = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
+object = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \
geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o \
track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \
GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-GAB: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_GAB.exe
-GAB: ${objects} xdrf/libxdrf.a
+GAB: BIN = ../../../../bin/cluster/cluster_wham-mult_ifort_MPICH_GAB.exe
+GAB: ${object} xdrf/libxdrf.a
cc -o compinfo compinfo.c
./compinfo | true
${FC} ${FFLAGS} cinfo.f
4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-4P: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_4P.exe
-4P: ${objects} xdrf/libxdrf.a
+4P: BIN = ../../../../bin/cluster/cluster_wham-mult_ifort_MPICH_4P.exe
+4P: ${object} xdrf/libxdrf.a
cc -o compinfo compinfo.c
./compinfo | true
${FC} ${FFLAGS} cinfo.f
E0LL2Y: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-DCLUST -DSPLITELE -DLANG0
-E0LL2Y: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_E0LL2Y.exe
-E0LL2Y: ${objects} xdrf/libxdrf.a
+E0LL2Y: BIN = ../../../../bin/cluster/cluster_wham-mult_ifort_MPICH_E0LL2Y.exe
+E0LL2Y: ${object} xdrf/libxdrf.a
cc -o compinfo compinfo.c
./compinfo | true
${FC} ${FFLAGS} cinfo.f
elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
# set preprocesor flags
set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
+elseif(UNRES_MD_FF STREQUAL "4P")
+ set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
endif(UNRES_MD_FF STREQUAL "GAB")
#=========================================
#========================================
# Setting binary name
#========================================
-set(UNRES_CLUSTER_WHAM_BIN "cluster_wham_${Fortran_COMPILER_NAME}.exe")
+set(UNRES_CLUSTER_WHAM_BIN "cluster_wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
#=========================================
# Install Path
#=========================================
-install(TARGETS UNRES_CLUSTER_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_CLUSTER_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
GAB: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-GAB: BIN = ../../../../bin/cluster/unres_clustMD_gfort_MPICH_GAB.exe
+GAB: BIN = ../../../../bin/cluster/cluster_wham_gfort_MPICH_GAB.exe
GAB: ${object} xdrf/libxdrf.a
cc -o compinfo compinfo.c
./compinfo | true
4P: CPPFLAGS = -DLINUX -DG77 -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-4P: BIN = ../../../../bin/cluster/unres_clustMD_gfort_MPICH_4P.exe
+4P: BIN = ../../../../bin/cluster/cluster_wham_gfort_MPICH_4P.exe
4P: ${object} xdrf/libxdrf.a
cc -o compinfo compinfo.c
./compinfo | true
E0LL2Y: CPPFLAGS = -DLINUX -DG77 -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-DCLUST -DSPLITELE -DLANG0
-E0LL2Y: BIN = ../../../../bin/cluster/unres_clustMD_gfort_MPICH_E0LL2Y.exe
+E0LL2Y: BIN = ../../../../bin/cluster/cluster_wham_gfort_MPICH_E0LL2Y.exe
E0LL2Y: ${object} xdrf/libxdrf.a
cc -o compinfo compinfo.c
./compinfo | true
GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-GAB: BIN = ../../../../bin/cluster/unres_clustMD_ifort_MPICH_GAB.exe
+GAB: BIN = ../../../../bin/cluster/cluster_wham_ifort_MPICH_GAB.exe
GAB: ${object} xdrf/libxdrf.a
cc -o compinfo compinfo.c
./compinfo | true
4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-4P: BIN = ../../../../bin/cluster/unres_clustMD_ifort_MPICH_4P.exe
+4P: BIN = ../../../../bin/cluster/cluster_wham_ifort_MPICH_4P.exe
4P: ${object} xdrf/libxdrf.a
cc -o compinfo compinfo.c
./compinfo | true
E0LL2Y: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-DCLUST -DSPLITELE -DLANG0
-E0LL2Y: BIN = ../../../../bin/cluster/unres_clustMD_ifort_MPICH_E0LL2Y.exe
+E0LL2Y: BIN = ../../../../bin/cluster/cluster_wham_ifort_MPICH_E0LL2Y.exe
E0LL2Y: ${object} xdrf/libxdrf.a
cc -o compinfo compinfo.c
./compinfo | true
set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
elseif(UNRES_CSA_FF STREQUAL "4P")
set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
+elseif(UNRES_CSA_FF STREQUAL "GAB" )
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+elseif(UNRES_CSA_FF STREQUAL "E0LL2Y" )
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
endif(UNRES_CSA_FF STREQUAL "CASP3")
#=========================================
#========================================
# Setting binary name
#========================================
-set(UNRES_BIN "unresCSA_${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 ${CMAKE_INSTALL_PREFIX}/unres/CSA)
#=========================================
elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
# set preprocesor flags
set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+elseif(UNRES_MD_FF STREQUAL "4P")
+ set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
endif(UNRES_MD_FF STREQUAL "GAB")
#========================================
if(UNRES_WITH_MPI)
# binary with mpi
- set(UNRES_BIN "unresMD-M_${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 ${CMAKE_INSTALL_PREFIX}/unres/MD)
#=========================================
# TESTS
elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
# set preprocesor flags
set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+elseif(UNRES_MD_FF STREQUAL "4P")
+ set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
endif(UNRES_MD_FF STREQUAL "GAB")
#=========================================
#========================================
if(UNRES_WITH_MPI)
# binary with mpi
- set(UNRES_BIN "unresMD_${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
#=========================================
# Install Path
#=========================================
-install(TARGETS UNRES_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
#=========================================
#=========================================
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)
#=========================================