REMD.f90
)
+if(UNRES_NEWGRAD)
+ set(UNRES_MD_SRC0 ${UNRES_MD_SRC0}
+ fdisy.f90 fdiag.f90 machpd.f90
+ quindibisectok.F90
+ quindet2ok.F90)
+endif()
+
set(UNRES_MD_SRC1
data/minim_data.f90
)
set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
endif(UNRES_MD_FF STREQUAL "GAB")
+if(UNRES_NEWGRAD)
+ set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ")
+endif()
+
+
#=========================================
# System specific flags
#=========================================
#========================================
if(UNRES_WITH_MPI)
# binary with mpi
- set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
+ 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
- set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
+ 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)
#=========================================