add_subdirectory(source/unres/src_MD)
add_subdirectory(source/unres/src_MD-M)
add_subdirectory(source/unres/src_CSA)
+ add_subdirectory(source/unres/src_CSA_DiL)
add_subdirectory(source/cluster/wham/src)
add_subdirectory(source/cluster/wham/src-M)
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
if(UNRES_WITH_MPI)
add_subdirectory(source/unres/src_MD-M)
add_subdirectory(source/unres/src_CSA)
+ add_subdirectory(source/unres/src_CSA_DiL)
add_subdirectory(source/wham/src)
add_subdirectory(source/wham/src-M)
add_subdirectory(source/cluster/wham/src)
#
-# CMake project file for UNRES CSA version
+# CMake project file for UNRES CSA DiL version
#
enable_language (Fortran)
#================================
# Set source file lists
#================================
-set(UNRES_CSA_SRC0
+set(UNRES_CSA_DiL_SRC0
arcos.f
banach.f
bank.F
unres_csa.F
)
-set(UNRES_CSA_SRC3 energy_p_new_barrier.F gradient_p.F )
+set(UNRES_CSA_DiL_SRC3 energy_p_new_barrier.F gradient_p.F )
-set(UNRES_CSA_PP_SRC
+set(UNRES_CSA_DiL_PP_SRC
bank.F
cartder.F
chainbuild.F
set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
endif(UNRES_WITH_MPI)
-set_property(SOURCE ${UNRES_CSA_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
-set_property(SOURCE ${UNRES_CSA_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
-set_property(SOURCE ${UNRES_CSA_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
-set_property(SOURCE ${UNRES_CSA_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
+set_property(SOURCE ${UNRES_CSA_DiL_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+set_property(SOURCE ${UNRES_CSA_DiL_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
+set_property(SOURCE ${UNRES_CSA_DiL_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
+set_property(SOURCE ${UNRES_CSA_DiL_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
#=========================================
# Settings for CSA force fields
set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
# Apply preprocesor flags to *.F files
-set_property(SOURCE ${UNRES_CSA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
+set_property(SOURCE ${UNRES_CSA_DiL_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
#========================================
# Setting binary name
#========================================
-set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_${UNRES_CSA_FF}.exe")
+set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_${UNRES_CSA_FF}_DiL.exe")
#=========================================
# cinfo.f workaround for CMake
#=========================================
# Set full unres CSA sources
#=========================================
-set(UNRES_CSA_SRCS ${UNRES_CSA_SRC0} ${UNRES_CSA_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
+set(UNRES_CSA_DiL_SRCS ${UNRES_CSA_DiL_SRC0} ${UNRES_CSA_DiL_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
#=========================================
# Build the binary
#=========================================
-add_executable(UNRES_BIN-CSA ${UNRES_CSA_SRCS} )
+add_executable(UNRES_BIN-CSA ${UNRES_CSA_DiL_SRCS} )
set_target_properties(UNRES_BIN-CSA PROPERTIES OUTPUT_NAME ${UNRES_BIN})
#set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
do iblock=1,2
do i=-ntyp,-1
-<<<<<<< HEAD
- itortyp(i)=-itortyp(-1)
- enddo
-c write (iout,*) 'ntortyp',ntortyp
- do i=0,ntortyp,ntortyp-1
- do j=-ntortyp,ntortyp
- read (itorp,*,end=113,err=113) nterm(i,j,iblock),
- & nlor(i,j,iblock)
- nterm(-i,-j,iblock)=nterm(i,j,iblock)
- nlor(-i,-j,iblock)=nlor(i,j,iblock)
-=======
itortyp(i)=-itortyp(-i)
enddo
c write (iout,*) 'ntortyp',ntortyp
nlor(i,j,iblock)
nterm(-i,-j,iblock)=nterm(i,j,iblock)
& nlor(i,j,iblock)
->>>>>>> bartek2
v0ij=0.0d0
si=-1.0d0
do k=1,nterm(i,j,iblock)
read (itorp,*,end=113,err=113) kk,v1(k,i,j,iblock),
& v2(k,i,j,iblock)
v1(k,-i,-j,iblock)=v1(k,i,j,iblock)
-<<<<<<< HEAD
- v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
-=======
v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
->>>>>>> bartek2
v0ij=v0ij+si*v1(k,i,j,iblock)
si=-si
c write(iout,*) i,j,k,iblock,nterm(i,j,iblock)