From: Dawid Jagiela <lightnir@chem.univ.gda.pl>
Date: Wed, 31 Oct 2012 15:03:18 +0000 (+0100)
Subject: Merge branch 'devel' of mmka:unres into devel
X-Git-Tag: v.3.2~61
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=df3fe40abcd0e0c5ced37bdcec1459de3674865b;hp=a7988667d774b6f3a74cac5b23473ab9bd865a1e;p=unres.git

Merge branch 'devel' of mmka:unres into devel
---

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 5f701f7..f933d69 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -134,6 +134,7 @@ if(MPIF_LOCAL_DIR)
 else(MPIF_LOCAL_DIR)
   find_library(MPIF_LIBRARY NAMES mpi mpich PATHS 
 	${MPI_LIBRARY}
+	${MPI_LIBRARY}/../
 	${MPI_EXTRA_LIBRARY}
 	/users/local/mpi64/mpich-1.2.7p1/lib 
 	/usr/lib
diff --git a/source/unres/src_CSA/CMakeLists.txt b/source/unres/src_CSA/CMakeLists.txt
index 8ee5798..e5adc02 100644
--- a/source/unres/src_CSA/CMakeLists.txt
+++ b/source/unres/src_CSA/CMakeLists.txt
@@ -189,25 +189,32 @@ set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_${UNRES_CSA_FF}.exe")
 #=========================================
 # cinfo.f workaround for CMake
 #=========================================
-# get current time
+# get the current date  
 TODAY(DATE)
 # generate cinfo.f
-FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
+
+set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
+FILE(WRITE ${CINFO}
 "C CMake generated file
        subroutine cinfo
        include 'COMMON.IOUNITS'
        write(iout,*)'++++ Compile info ++++'
        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
-       write(iout,*)'Compiled ${DATE}'
-       write(iout,*)'Compiled by $ENV{USER}@$ENV{HOST}'
-       write(iout,*)'OS name: ${CMAKE_SYSTEM_NAME}'
-       write(iout,*)'OS release: ${CMAKE_SYSTEM}'
-       write(iout,*)'FC: ${CMAKE_Fortran_COMPILER}'
-       write(iout,*)'CSA Force field: ${UNRES_CSA_FF}'
-       write(iout,*)'++++ End of compile info ++++'  
-       return 
-       end
 ")
+
+CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
+CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
+CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
+CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
+CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
+CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
+CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
+
+FILE(APPEND ${CINFO} 
+"       write(iout,*)'++++ End of compile info ++++'  
+       return 
+       end ")
+
 # set include path
 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
 
diff --git a/source/unres/src_CSA_DiL/CMakeLists.txt b/source/unres/src_CSA_DiL/CMakeLists.txt
index 3a628ac..b394f5c 100644
--- a/source/unres/src_CSA_DiL/CMakeLists.txt
+++ b/source/unres/src_CSA_DiL/CMakeLists.txt
@@ -189,26 +189,33 @@ set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_${UNRES_CSA_FF}_DiL.exe")
 #=========================================
 # cinfo.f workaround for CMake
 #=========================================
-# get current time
+# get the current date  
 TODAY(DATE)
 # generate cinfo.f
-FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
+
+set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
+FILE(WRITE ${CINFO}
 "C CMake generated file
        subroutine cinfo
        include 'COMMON.IOUNITS'
        write(iout,*)'++++ Compile info ++++'
        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
-       write(iout,*)'Compiled ${DATE}'
-       write(iout,*)'Compiled by $ENV{USER}@$ENV{HOST}'
-       write(iout,*)'OS name: ${CMAKE_SYSTEM_NAME}'
-       write(iout,*)'OS release: ${CMAKE_SYSTEM}'
-       write(iout,*)'FC: ${CMAKE_Fortran_COMPILER}'
-       write(iout,*)'CSA Force field: ${UNRES_CSA_FF}'
-       write(iout,*)'++++ End of compile info ++++'  
-       return 
-       end
 ")
-# set include path
+
+CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
+CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
+CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
+CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
+CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
+CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
+CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
+
+FILE(APPEND ${CINFO} 
+"       write(iout,*)'++++ End of compile info ++++'  
+       return 
+       end ")
+
+## set include path
 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
 
 #=========================================
diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt
index b5b9c05..22829b6 100644
--- a/source/unres/src_MD-M/CMakeLists.txt
+++ b/source/unres/src_MD-M/CMakeLists.txt
@@ -279,22 +279,29 @@ endif(UNRES_WITH_MPI)
 # get the current date  
 TODAY(DATE)
 # generate cinfo.f
-FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
+set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
+FILE(WRITE ${CINFO}
 "C CMake generated file
        subroutine cinfo
        include 'COMMON.IOUNITS'
        write(iout,*)'++++ Compile info ++++'
        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
-       write(iout,*)'Compiled ${DATE}'
-       write(iout,*)'Compiled by $ENV{USER}@$ENV{HOST}'
-       write(iout,*)'OS name: ${CMAKE_SYSTEM_NAME}'
-       write(iout,*)'OS release: ${CMAKE_SYSTEM}'
-       write(iout,*)'FC: ${CMAKE_Fortran_COMPILER}'
-       write(iout,*)'MD Force field: ${UNRES_MD_FF}'
-       write(iout,*)'++++ End of compile info ++++'  
-       return  
-       end     
 ")
+
+CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
+CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
+CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
+CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
+CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
+CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
+CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
+
+FILE(APPEND ${CINFO} 
+"       write(iout,*)'++++ End of compile info ++++'  
+       return 
+       end ")
+
+
 # add include path
 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
 
diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index 7f31f0e..7486050 100644
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -262,9 +262,6 @@ FILE(APPEND ${CINFO}
        return 
        end ")
 
-#FILE(APPEND ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
-#	CINFO_FORMAT(CPPFLAGS)
-#)
 # add include path
 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
 
diff --git a/source/unres/src_MIN/CMakeLists.txt b/source/unres/src_MIN/CMakeLists.txt
index feafdc8..ba79e61 100644
--- a/source/unres/src_MIN/CMakeLists.txt
+++ b/source/unres/src_MIN/CMakeLists.txt
@@ -173,22 +173,29 @@ set(UNRES_BIN "unres_min_${Fortran_COMPILER_NAME}.exe")
 # get the current date  
 TODAY(DATE)
 # generate cinfo.f
-FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
+
+set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
+FILE(WRITE ${CINFO}
 "C CMake generated file
        subroutine cinfo
        include 'COMMON.IOUNITS'
        write(iout,*)'++++ Compile info ++++'
        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
-       write(iout,*)'Compiled ${DATE}'
-       write(iout,*)'Compiled by $ENV{USER}@$ENV{HOST}'
-       write(iout,*)'OS name: ${CMAKE_SYSTEM_NAME}'
-       write(iout,*)'OS release: ${CMAKE_SYSTEM}'
-       write(iout,*)'FC: ${CMAKE_Fortran_COMPILER}'
-       write(iout,*)'Version MINI energy and minimization only'
-       write(iout,*)'++++ End of compile info ++++'  
-       return  
-       end     
 ")
+
+CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
+CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
+CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
+CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
+CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
+CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
+
+FILE(APPEND ${CINFO} 
+"       write(iout,*)'Version MINI energy and minimalization only'
+       write(iout,*)'++++ End of compile info ++++'  
+       return 
+       end ")
+
 # add include path
 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
 
diff --git a/source/wham/src-M/CMakeLists.txt b/source/wham/src-M/CMakeLists.txt
index 0fcc200..a91829e 100644
--- a/source/wham/src-M/CMakeLists.txt
+++ b/source/wham/src-M/CMakeLists.txt
@@ -165,25 +165,32 @@ set(UNRES_WHAM_M_BIN "wham_${Fortran_COMPILER_NAME}.exe")
 #=========================================
 # cinfo.f workaround for CMake
 #=========================================
-# get date
+# get the current date  
 TODAY(DATE)
-# getenerate cinfo.f
-FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
+# generate cinfo.f
+
+set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
+FILE(WRITE ${CINFO}
 "C CMake generated file
        subroutine cinfo
        include 'COMMON.IOUNITS'
        write(iout,*)'++++ Compile info ++++'
        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
-       write(iout,*)'Compiled ${DATE}'
-       write(iout,*)'Compiled by $ENV{USER}@$ENV{HOST}'
-       write(iout,*)'OS name: ${CMAKE_SYSTEM_NAME}'
-       write(iout,*)'OS release: ${CMAKE_SYSTEM}'
-       write(iout,*)'FC: ${CMAKE_Fortran_COMPILER}'
-       write(iout,*)'Force field: ${UNRES_MD_FF}'
-       write(iout,*)'++++ End of compile info ++++'  
-       return 
-       end
 ")
+
+CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
+CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
+CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
+CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
+CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
+CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
+CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
+
+FILE(APPEND ${CINFO} 
+"       write(iout,*)'++++ End of compile info ++++'  
+       return 
+       end ")
+
 # set include paths
 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}"  )
 
diff --git a/source/wham/src/CMakeLists.txt b/source/wham/src/CMakeLists.txt
index c929a44..5565fff 100644
--- a/source/wham/src/CMakeLists.txt
+++ b/source/wham/src/CMakeLists.txt
@@ -161,25 +161,32 @@ set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}.exe")
 #=========================================
 # cinfo.f workaround for CMake
 #=========================================
-# get current date
+# get the current date  
 TODAY(DATE)
 # generate cinfo.f
-FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
+
+set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
+FILE(WRITE ${CINFO}
 "C CMake generated file
        subroutine cinfo
        include 'COMMON.IOUNITS'
        write(iout,*)'++++ Compile info ++++'
        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
-       write(iout,*)'Compiled ${DATE}'
-       write(iout,*)'Compiled by $ENV{USER}@$ENV{HOST}'
-       write(iout,*)'OS name: ${CMAKE_SYSTEM_NAME}'
-       write(iout,*)'OS release: ${CMAKE_SYSTEM}'
-       write(iout,*)'FC: ${CMAKE_Fortran_COMPILER}'
-       write(iout,*)'MD Force field: ${UNRES_MD_FF}'
-       write(iout,*)'++++ End of compile info ++++'  
-       return 
-       end
 ")
+
+CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
+CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
+CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
+CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
+CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
+CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
+CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
+
+FILE(APPEND ${CINFO} 
+"       write(iout,*)'++++ End of compile info ++++'  
+       return 
+       end ")
+
 # set include path
 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )