parmread.F
pinorm.f
printmat.f
+ prng_32.F
q_measure.F
randgens.f
rattle.F
timing.F
thread.F
unres.F
+ ssMD.F
)
-if(Fortran_COMPILER_NAME STREQUAL "ifort")
- set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
-elseif(Fortran_COMPILER_NAME STREQUAL "mpif90")
- set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
-else()
- set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng_32.F )
-endif (Fortran_COMPILER_NAME STREQUAL "ifort")
-
-
set(UNRES_MD_SRC3
energy_p_new_barrier.F
energy_p_new-sep_barrier.F
MP.F
MREMD.F
parmread.F
+ prng_32.F
q_measure1.F
q_measure3.F
q_measure.F
proc_proc.c
)
-
-if(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
- set(UNRES_MD_PP_SRC ${UNRES_MD_PP_SRC} prng_32.F)
-endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
-
#================================================
# Set comipiler flags for different sourcefiles
#================================================
#set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
set(FFLAGS3 "-w -ipo " )
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
- set(FFLAGS0 "-I. " )
- set(FFLAGS1 "-g -I. " )
- set(FFLAGS2 "-I. ")
+ set(FFLAGS0 "-std=legacy -I. " )
+ set(FFLAGS1 "-std=legacy -g -I. " )
+ set(FFLAGS2 "-std=legacy -I. ")
#set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
- set(FFLAGS3 "-I. " )
+ set(FFLAGS3 "-std=legacy -I. " )
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
return
end ")
-#FILE(APPEND ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
-# CINFO_FORMAT(CPPFLAGS)
-#)
# add include path
set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
export SIDEPAR=$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=$DD/rotcorr_AM1.parm
+export SCCORPAR=$DD/sccor_pdb_shelly.dat
export PATTERN=$DD/patterns.cart
#-----------------------------------------------------------------------------
$UNRES_BIN