From 9ca323cc00e0e6282438fd81316525f1d17122ce Mon Sep 17 00:00:00 2001
From: Dawid Jagiela <lightnir@chem.univ.gda.pl>
Date: Thu, 10 May 2012 22:21:12 +0200
Subject: [PATCH] fixes for unres/src_MIN build in ifort

---
 CMakeLists.txt                      |    3 +++
 source/unres/src_MIN/CMakeLists.txt |   21 +++++++++++++--------
 2 files changed, 16 insertions(+), 8 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 87e9524..ccb41f8 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -55,6 +55,9 @@ option(UNRES_WITH_MPI "Choose whether or not to use MPI library" ON )
 # MPI stuff
 #=================================
 
+# Note for the future - use finde package to get MPI 
+#find_package(MPI)
+
 if(MPIF_LOCAL_DIR)
   find_library(MPIF_LIBRARY NAMES libmpich.a  NO_DEFAULT_PATH  PATHS  ${MPIF_LOCAL_DIR}/lib)
   find_path( MPIF_INCLUDE_DIRECTORIES  NAMES mpif.h  NO_DEFAULT_PATH  PATHS  ${MPIF_LOCAL_DIR}/include  )
diff --git a/source/unres/src_MIN/CMakeLists.txt b/source/unres/src_MIN/CMakeLists.txt
index 639a366..ddb6896 100644
--- a/source/unres/src_MIN/CMakeLists.txt
+++ b/source/unres/src_MIN/CMakeLists.txt
@@ -15,6 +15,7 @@ set(UNRES_MIN_SRC0
 	checkder_p.F 
 	convert.f 
 	econstr_local.F
+	geomout_min.F
 	initialize_p.F 
 	intcartderiv.F
 	intcor.f 
@@ -28,6 +29,7 @@ set(UNRES_MIN_SRC0
 	pinorm.f 
 	printmat.f 
 	randgens.f 
+	readrtns_min.F
 	rescode.f 
 	rmdd.f 
 	sumsld.f 
@@ -90,7 +92,7 @@ set(UNRES_MIN_PP_SRC
 	ran.f
 	rattle.F 
 	readpdb.F 
-	readrtns_CSA.F 
+	readrtns_min.F
 	regularize.F
 	rmdd.f 
 	rmsd.F 
@@ -110,16 +112,15 @@ set(UNRES_MIN_PP_SRC
 # Set comipiler flags for different sourcefiles  
 #================================================
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
-  set(FFLAGS0 "-ip -w" ) 
+  find_package (Threads)
+  set(FFLAGS0 "-g -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 "-w -ipo " )
+  set(FFLAGS3 "-g -w -ipo " )
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
   set(FFLAGS0 " " ) 
-  set(FFLAGS1 "-g " ) 
-  set(FFLAGS2 " ")
-  #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
+  set(FFLAGS1 "-g -C" ) 
+  set(FFLAGS2 "-g -O0 ")
   set(FFLAGS3 "-O3" )
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
@@ -164,7 +165,7 @@ set(UNRES_BIN "unres_min_${Fortran_COMPILER_NAME}.exe")
 #=========================================
 # Set full unres MIN sources
 #=========================================
-set(UNRES_MIN_SRCS ${UNRES_MIN_SRC0} ${UNRES_MIN_SRC3} cinfo.f )
+set(UNRES_MIN_SRCS ${UNRES_MIN_SRC0} ${UNRES_MIN_SRC1} ${UNRES_MIN_SRC2} ${UNRES_MIN_SRC3} cinfo.f )
 
 #=========================================
 # Build the binary
@@ -172,6 +173,10 @@ set(UNRES_MIN_SRCS ${UNRES_MIN_SRC0} ${UNRES_MIN_SRC3} cinfo.f )
 add_executable(UNRES_BIN-MIN ${UNRES_MIN_SRCS} )
 set_target_properties(UNRES_BIN-MIN PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+  target_link_libraries (UNRES_BIN-MIN ${CMAKE_THREAD_LIBS_INIT})
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
 
 #=========================================
-- 
1.7.9.5