set(FFLAGS2 "-std=legacy -I. ")
#set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
set(FFLAGS3 "-std=legacy -I. " )
+elseif (Fortran_COMPILER_NAME STREQUAL "g77")
+ set(FFLAGS0 "-I ${CMAKE_CURRENT_SOURCE_DIR} " )
+ set(FFLAGS1 "-g -I ${CMAKE_CURRENT_SOURCE_DIR} " )
+ set(FFLAGS2 "-I ${CMAKE_CURRENT_SOURCE_DIR} ")
+ set(FFLAGS3 "-I ${CMAKE_CURRENT_SOURCE_DIR} " )
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
# Add old gfortran flags
set(CPPFLAGS "${CPPFLAGS} -DG77")
+elseif (Fortran_COMPILER_NAME STREQUAL "g77")
+ # Add old gfortran flags
+ set(CPPFLAGS "${CPPFLAGS} -DG77")
else(Fortran_COMPILER_NAME STREQUAL "ifort")
# Default preprocessor flag
set(CPPFLAGS "${CPPFLAGS} -DPGI")
#=========================================
# test_single_ala.sh
#=========================================
+#
+# Set parmaeters depending on force field
+if(UNRES_MD_FF STREQUAL "GAB")
+ set(UNRES_BONDPAR "bond.parm")
+elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
+ set(UNRES_BONDPAR "bond_AM1.parm")
+endif(UNRES_MD_FF STREQUAL "GAB")
FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
"#!/bin/sh
UNRES_BIN=./${UNRES_BIN}
#-----------------------------------------------------------------------------
DD=${CMAKE_SOURCE_DIR}/PARAM
-export BONDPAR=$DD/bond.parm
+export BONDPAR=$DD/${UNRES_BONDPAR}
export THETPAR=$DD/thetaml.5parm
export ROTPAR=$DD/scgauss.parm
export TORPAR=$DD/torsion_631Gdp.parm