X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FCMakeLists.txt;h=e4c3c0897948e265a42f63f491147c7ad7e4f239;hb=5f3214b3b9cd011afb780bcaecdf4b4f95bcbbac;hp=5576b81e0fe8080984af245201c3b191721d3c29;hpb=c02ab80467e87b98e75cb60ebe41914e4a4caa64;p=unres.git

diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt
index 5576b81..e4c3c08 100644
--- a/source/unres/src_MD-M/CMakeLists.txt
+++ b/source/unres/src_MD-M/CMakeLists.txt
@@ -5,11 +5,6 @@
 enable_language (Fortran)
 
 #================================
-# build the xdrf library 
-#================================ 
-add_subdirectory(xdrf)
-
-#================================
 # Set source file lists
 #================================
 set(UNRES_MDM_SRC0 
@@ -71,7 +66,7 @@ set(UNRES_MDM_SRC0
 	permut.F
 	pinorm.f 
 	printmat.f 
-	prng_32.F 
+	prng_32.F
 	q_measure.F 
 	ran.f
 	randgens.f 
@@ -94,6 +89,7 @@ set(UNRES_MDM_SRC0
 	timing.F
 	together.F
 	unres.F
+	ssMD.F
 )
 
 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
@@ -133,7 +129,7 @@ set(UNRES_MDM_PP_SRC
 	newconf.f 
 	parmread.F 
 	permut.F
-	prng_32.F 
+	prng_32.F
 	q_measure1.F 
 	q_measure3.F 
 	q_measure.F
@@ -152,34 +148,38 @@ set(UNRES_MDM_PP_SRC
 	thread.F 
 	timing.F
 	together.F
-	unres.F 
+	unres.F
+	proc_proc.c
 ) 
 
 
+if(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
+  set(UNRES_MDM_PP_SRC "${UNRES_MDM_PP_SRC} prng_32.F") 
+endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
+
+
 #================================================
 # 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(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
-  set(FFLAGS3 "-c -w -ipo " )
+  set(FFLAGS0 "-ip -w" ) 
+  set(FFLAGS1 "-w -g -d2 -CA -CB" ) 
+  set(FFLAGS2 "-w -g -00 ")
+  set(FFLAGS3 "-w -ipo " )
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
-  set(FFLAGS0 "-c -I. " ) 
-  set(FFLAGS1 "-c -g -I. " ) 
-  set(FFLAGS2 "-c -I. ")
-  #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
-  set(FFLAGS3 "-c -I. " )
+  set(FFLAGS0 "-std=legacy -I. " ) 
+  set(FFLAGS1 "-std=legacy -g -I. " ) 
+  set(FFLAGS2 "-std=legacy -I. ")
+  set(FFLAGS3 "-std=legacy -I. " )
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 
 # Add MPI compiler flags
 if(UNRES_WITH_MPI)
-  set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
-  set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}")
-  set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}")
-  set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
+  set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
+  set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
+  set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
+  set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
 endif(UNRES_WITH_MPI)
 
 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
@@ -190,45 +190,65 @@ set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 #=========================================
 # Settings for GAB force field 
 #=========================================
-if(UNRES_FF STREQUAL "GAB" )
+if(UNRES_MD_FF STREQUAL "GAB" )
   # set preprocesor flags   
-  set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANGO -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
-
-  if (Fortran_COMPILER_NAME STREQUAL "ifort")
-    # Add ifort preprocessor flags
-    set(CPPFLAGS "${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") 
-  endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
 
 #=========================================
 #  Settings for E0LL2Y force field
 #=========================================
-elseif(UNRES_FF STREQUAL "E0LL2Y")
+elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
   # set preprocesor flags   
-  set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+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
-    set(CPPFLAGS "${CPPFLAGS} -DPGI")
-  endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
-endif(UNRES_FF STREQUAL "GAB")
+#=========================================
+# Compiler specific flags
+#=========================================
 
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+  # Add ifort preprocessor flags
+  set(CPPFLAGS "${CPPFLAGS} -DPGI") 
+elseif (Fortran_COMPILER_NAME STREQUAL "f95")
+  # Add new gfortran flags
+  set(CPPFLAGS "${CPPFLAGS} -DG77") 
+elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
+  # Add old gfortran flags
+  set(CPPFLAGS "${CPPFLAGS} -DG77") 
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+
+#=========================================
 # Add MPI preprocessor flags
+#=========================================
 if (UNRES_WITH_MPI)
   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI") 
 endif(UNRES_WITH_MPI)
 
+
+#=========================================
+# add 64-bit specific preprocessor flags
+#=========================================
+if (architektura STREQUAL "64")
+  set(CPPFLAGS "${CPPFLAGS} -DAMD64")
+endif (architektura STREQUAL "64")
+
+
+
 # Apply preprocesor flags to *.F files
 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )  
 
 # Apply preprocesor flags to proc_proc.c
-set_property(SOURCE proc_proc.c APPEND PROPERTY COMPILE_DEFINITIONS "SGI" )  
+set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )  
 
 
 #========================================
@@ -236,42 +256,55 @@ set_property(SOURCE proc_proc.c APPEND PROPERTY COMPILE_DEFINITIONS "SGI" )
 #========================================
 if(UNRES_WITH_MPI) 
   # binary with mpi
-  set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe")
+  set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 else(UNRES_WITH_MPI)
   # binary without mpi
-  set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe")
+  set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
 endif(UNRES_WITH_MPI)  
 
 #=========================================
-# cinfo.f stupid workaround for cmake
-#  - shame on me ]:)
+# cinfo.f workaround for cmake
 #=========================================
-set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
-add_executable(compinfo-mdm compinfo.c)
-set_target_properties(compinfo-mdm 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 )
-set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+# get the current date  
+TODAY(DATE)
+# generate cinfo.f
+set(CINFO "${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}'
+")
 
-#=========================================
-# Set full unres MD sources
-#=========================================
-set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${UNRES_CINFO_DIR}/cinfo.f proc_proc.c )
+CINFO_FORMAT(${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}")
+
+#=========================================
+# Set full unres MD-M sources
+#=========================================
+set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c )
 
 #=========================================
 # Build the binary
 #=========================================
 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
-
-#set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
+set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 
 #=========================================
@@ -279,11 +312,16 @@ set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 #=========================================
 # link MPI library (libmpich.a)  
 if(UNRES_WITH_MPI)
-  target_link_libraries( UNRES_BIN-MD-M ${MPIF_LIBRARIES} )
+  target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
 endif(UNRES_WITH_MPI)
 # link libxdrf.a 
 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
-target_link_libraries( UNRES_BIN-MD-M xdrf-MD-M )
+target_link_libraries( UNRES_BIN-MD-M xdrf )
+
+#=========================================
+# Install Path
+#=========================================
+install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
 
 #=========================================
 # TESTS 
@@ -307,66 +345,10 @@ target_link_libraries( UNRES_BIN-MD-M xdrf-MD-M )
 #=========================================
 # Generate data test files
 #=========================================
-#  test_single_ala.sh
-#=========================================
-
-FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
-"#!/bin/sh
-export POT=GB
-export PREFIX=ala10
-#-----------------------------------------------------------------------------
-UNRES_BIN=./${UNRES_BIN}
-#-----------------------------------------------------------------------------
-DD=${CMAKE_SOURCE_DIR}/PARAM
-export BONDPAR=$DD/bond.parm
-export THETPAR=$DD/thetaml.5parm
-export ROTPAR=$DD/scgauss.parm
-export TORPAR=$DD/torsion_631Gdp.parm
-export TORDPAR=$DD/torsion_double_631Gdp.parm
-export ELEPAR=$DD/electr_631Gdp.parm
-export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
-export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
-export SCPPAR=$DD/scp.parm
-export SCCORPAR=$DD/rotcorr_AM1.parm
-export PATTERN=$DD/patterns.cart
-#-----------------------------------------------------------------------------
-$UNRES_BIN
-")
-
-#=========================================
-#  ala10.inp
-#=========================================
-
-file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
-"ala10 unblocked
-SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
-nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
-reset_moment=1000 reset_vel=1000 MDPDB
-WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
-WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
-WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
-WVDWPP=0.11371 WHPB=1.00000                                                    &
-CUTOFF=7.00000 WCORR4=0.00000
-12
-XAAAAAAAAAAX 
- 0
- 0
-   90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000 
-   90.0000   90.0000
-  180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
-  180.0000
-  110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000 
-  110.0000  110.0000
- -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
- -120.0000 -120.0000
-")
-
-
-# Add tests
 
-if(NOT UNRES_WITH_MPI)
+#if(NOT UNRES_WITH_MPI)
 
-  add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+#  add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 
-endif(NOT UNRES_WITH_MPI)
+#endif(NOT UNRES_WITH_MPI)