From bf578f4ca518546ae36539a58425aba948a53d83 Mon Sep 17 00:00:00 2001 From: Dawid Jagiela Date: Thu, 10 Jan 2013 10:56:24 +0100 Subject: [PATCH] added UNRES_MD_FF setting for WHAM in (wham & cluster/wham) --- source/cluster/wham/src-M/CMakeLists.txt | 16 +++++++++++++++- source/cluster/wham/src/CMakeLists.txt | 16 +++++++++++++++- source/wham/src-M/CMakeLists.txt | 13 +++++++++++-- source/wham/src/CMakeLists.txt | 15 +++++++++++++-- 4 files changed, 54 insertions(+), 6 deletions(-) diff --git a/source/cluster/wham/src-M/CMakeLists.txt b/source/cluster/wham/src-M/CMakeLists.txt index ddd438c..d4b9ae5 100644 --- a/source/cluster/wham/src-M/CMakeLists.txt +++ b/source/cluster/wham/src-M/CMakeLists.txt @@ -74,7 +74,21 @@ endif(UNRES_WITH_MPI) set_property(SOURCE ${UNRES_CLUSTER_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} ) -set(CPPFLAGS "PROCOR -DSPLITELE -DPROCOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +#========================================= +# Settings for GAB force field +#========================================= +if(UNRES_MD_FF STREQUAL "GAB" ) + # set preprocesor flags + set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) + +#========================================= +# Settings for E0LL2Y force field +#========================================= +elseif(UNRES_MD_FF STREQUAL "E0LL2Y") + # set preprocesor flags + set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" ) +endif(UNRES_MD_FF STREQUAL "GAB") + if (Fortran_COMPILER_NAME STREQUAL "ifort") # Add ifort preprocessor flags diff --git a/source/cluster/wham/src/CMakeLists.txt b/source/cluster/wham/src/CMakeLists.txt index 17a7ef6..07d9f89 100644 --- a/source/cluster/wham/src/CMakeLists.txt +++ b/source/cluster/wham/src/CMakeLists.txt @@ -72,7 +72,21 @@ endif(UNRES_WITH_MPI) set_property(SOURCE ${UNRES_CLUSTER_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} ) -set(CPPFLAGS "PROCOR -DSPLITELE -DPROCOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +#========================================= +# Settings for GAB force field +#========================================= +if(UNRES_MD_FF STREQUAL "GAB" ) + # set preprocesor flags + set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) + +#========================================= +# Settings for E0LL2Y force field +#========================================= +elseif(UNRES_MD_FF STREQUAL "E0LL2Y") + # set preprocesor flags + set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" ) +endif(UNRES_MD_FF STREQUAL "GAB") + if (Fortran_COMPILER_NAME STREQUAL "ifort") # Add ifort preprocessor flags diff --git a/source/wham/src-M/CMakeLists.txt b/source/wham/src-M/CMakeLists.txt index c788207..fc71afa 100644 --- a/source/wham/src-M/CMakeLists.txt +++ b/source/wham/src-M/CMakeLists.txt @@ -112,10 +112,19 @@ endif(UNRES_WITH_MPI) set_property(SOURCE ${UNRES_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} ) #========================================= -# WHAM preprocesor flags +# Settings for GAB force field #========================================= +if(UNRES_MD_FF STREQUAL "GAB" ) + # set preprocesor flags + set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) -set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +#========================================= +# Settings for E0LL2Y force field +#========================================= +elseif(UNRES_MD_FF STREQUAL "E0LL2Y") + # set preprocesor flags + set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" ) +endif(UNRES_MD_FF STREQUAL "GAB") #========================================= # System specific flags diff --git a/source/wham/src/CMakeLists.txt b/source/wham/src/CMakeLists.txt index aca8eb4..aeed5bc 100644 --- a/source/wham/src/CMakeLists.txt +++ b/source/wham/src/CMakeLists.txt @@ -108,10 +108,21 @@ endif(UNRES_WITH_MPI) set_property(SOURCE ${UNRES_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} ) #========================================= -# WHAM preprocesor flags +# Settings for GAB force field #========================================= -set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) +if(UNRES_MD_FF STREQUAL "GAB" ) + # set preprocesor flags + set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) + +#========================================= +# Settings for E0LL2Y force field +#========================================= +elseif(UNRES_MD_FF STREQUAL "E0LL2Y") + # set preprocesor flags + set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" ) +endif(UNRES_MD_FF STREQUAL "GAB") + #========================================= # System specific flags -- 1.7.9.5