- added UNRES Multichain examples

[unres.git] / source / unres / src_MD / CMakeLists.txt

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index 56c497d..95a7a06 100644 (file)
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -38,17 +38,17 @@ set(UNRES_MD_PP_SRC cartder.F chainbuild.F checkder_p.F compare_s1.F dihed_cons.
 # Set comipiler flags for different sourcefiles  
 #================================================
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
-  set(FFLAGS0 "-c -ip -w" ) 
-  set(FFLAGS1 "-c -w -g -d2 -CA -CB" ) 
-  set(FFLAGS2 "-c -w -g -00 ")
+  set(FFLAGS0 "-ip -w" ) 
+  set(FFLAGS1 "-w -g -d2 -CA -CB" ) 
+  set(FFLAGS2 "-w -g -00 ")
   #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
-  set(FFLAGS3 "-c -w -ipo " )
+  set(FFLAGS3 "-w -ipo " )
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
-  set(FFLAGS0 "-c -I. " ) 
-  set(FFLAGS1 "-c -g -I. " ) 
-  set(FFLAGS2 "-c -I. ")
+  set(FFLAGS0 "-I. " ) 
+  set(FFLAGS1 "-g -I. " ) 
+  set(FFLAGS2 "-I. ")
   #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
-  set(FFLAGS3 "-c -I. " )
+  set(FFLAGS3 "-I. " )
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 
@@ -70,11 +70,14 @@ set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 #=========================================
 if(UNRES_FF STREQUAL "GAB" )
   # set preprocesor flags   
-  set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+  set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
 
   if (Fortran_COMPILER_NAME STREQUAL "ifort")
     # Add ifort preprocessor flags
     set(CPPFLAGS "${CPPFLAGS} -DPGI") 
+  elseif (Fortran_COMPILER_NAME STREQUAL "f95")
+    # Add gfortran flags
+    set(CPPFLAGS "${CPPFLAGS} -DG77") 
   elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
     # Add gfortran flags
     set(CPPFLAGS "${CPPFLAGS} -DG77") 
@@ -119,13 +122,15 @@ endif(UNRES_WITH_MPI)
 #  - shame on me ]:)
 #=========================================
 set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
-add_executable(compinfo compinfo.c)
+add_executable(compinfo-md compinfo.c)
+set_target_properties(compinfo-md PROPERTIES OUTPUT_NAME compinfo)
+
 set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
 add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f 
        COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
        COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS 
        COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true     
-       DEPENDS ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f )
+       DEPENDS compinfo-md )
 set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 
 #=========================================
@@ -138,7 +143,8 @@ set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${UNRES_CINFO_DIR}/cinfo.f )
 #=========================================
 # Build the binary
 #=========================================
-add_executable(${UNRES_BIN} ${UNRES_MD_SRCS} )
+add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
+set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 
@@ -147,11 +153,11 @@ add_executable(${UNRES_BIN} ${UNRES_MD_SRCS} )
 #=========================================
 # link MPI library (libmpich.a)  
 if(UNRES_WITH_MPI)
-  target_link_libraries( ${UNRES_BIN} ${MPIF_LIBRARIES} )
+  target_link_libraries( UNRES_BIN-MD ${MPIF_LIBRARIES} )
 endif(UNRES_WITH_MPI)
 # link libxdrf.a 
 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
-target_link_libraries( ${UNRES_BIN} xdrf )
+target_link_libraries( UNRES_BIN-MD xdrf )
 
 #=========================================
 # TESTS 
@@ -183,7 +189,7 @@ FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
 export POT=GB
 export PREFIX=ala10
 #-----------------------------------------------------------------------------
-UNRES_BIN=${UNRES_BIN}
+UNRES_BIN=./${UNRES_BIN}
 #-----------------------------------------------------------------------------
 DD=${CMAKE_SOURCE_DIR}/PARAM
 export BONDPAR=$DD/bond.parm