energy_split-sep.F
entmcm.F
gen_rand_conf.F
- geomout.F
+ geomout_min.F
gradient_p.F
intcor.f
initialize_p.F
set_property(SOURCE ${UNRES_MIN_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
set_property(SOURCE ${UNRES_MIM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
-# set preprocesor flags
-set(CPPFLAGS "PROCOR -DLINUX -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" )
+#=========================================
+# Settings for GAB force field
+#=========================================
+if(UNRES_MD_FF STREQUAL "GAB" )
+ # set preprocesor flags
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
+
+#=========================================
+# Settings for E0LL2Y force field
+#=========================================
+elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
+ # set preprocesor flags
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+elseif(UNRES_MD_FF STREQUAL "4P")
+ set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
+endif(UNRES_MD_FF STREQUAL "GAB")
+
+#=========================================
+# System specific flags
+#=========================================
+if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
+ set(CPPFLAGS "${CPPFLAGS} -DLINUX")
+endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
+
if (Fortran_COMPILER_NAME STREQUAL "ifort")
# Add ifort preprocessor flags
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
# Add gfortran flags
set(CPPFLAGS "${CPPFLAGS} -DG77")
+elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
+ set(CPPFLAGS "${CPPFLAGS} -DPGI")
+ FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+ list(APPEND UNRES_MIN_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
# Add tests
if(UNRES_MD_FF STREQUAL "GAB")
- add_test(NAME UNRES-MIN_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+# add_test(NAME UNRES-MIN_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
endif(UNRES_MD_FF STREQUAL "GAB")
if(UNRES_MD_FF STREQUAL "E0LL2Y")