X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FCMakeLists.txt;h=eeb8c453ff68b60350c49296791f65d59ee96875;hb=6864b7c4d26e67b2e26c5d3f4ecf5245474d0886;hp=26843d6211c81afe05cfb8eae60eaaf3e3875678;hpb=ba89d093d42d6f177fbe7fc07549ea7dfd6a85b2;p=unres.git

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index 26843d6..eeb8c45 100644
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -78,10 +78,17 @@ set(UNRES_MD_SRC0
 	timing.F
 	thread.F 
 	unres.F
+	ssMD.F
 )
 
 if(Fortran_COMPILER_NAME STREQUAL "ifort")
   set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f ) 
+elseif(Fortran_COMPILER_NAME STREQUAL "mpif90")
+  set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
+elseif(Fortran_COMPILER_NAME STREQUAL "f95")
+  set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
+elseif(Fortran_COMPILER_NAME STREQUAL "gfortran")
+  set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
 else()
   set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng_32.F )
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
@@ -149,11 +156,16 @@ if (Fortran_COMPILER_NAME STREQUAL "ifort")
   #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
   set(FFLAGS3 "-w -ipo " )
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
-  set(FFLAGS0 "-I. " ) 
-  set(FFLAGS1 "-g -I. " ) 
-  set(FFLAGS2 "-I. ")
+  set(FFLAGS0 "-std=legacy -I. " ) 
+  set(FFLAGS1 "-std=legacy -g -I. " ) 
+  set(FFLAGS2 "-std=legacy -I. ")
   #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
-  set(FFLAGS3 "-I. " )
+  set(FFLAGS3 "-std=legacy -I. " )
+elseif (Fortran_COMPILER_NAME STREQUAL "g77")
+  set(FFLAGS0 "-I ${CMAKE_CURRENT_SOURCE_DIR} " ) 
+  set(FFLAGS1 "-g -I ${CMAKE_CURRENT_SOURCE_DIR} " ) 
+  set(FFLAGS2 "-I ${CMAKE_CURRENT_SOURCE_DIR} ")
+  set(FFLAGS3 "-I ${CMAKE_CURRENT_SOURCE_DIR} " )
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 
@@ -175,14 +187,14 @@ set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 #=========================================
 if(UNRES_MD_FF STREQUAL "GAB" )
   # set preprocesor flags   
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 
 #=========================================
 #  Settings for E0LL2Y force field
 #=========================================
 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
   # set preprocesor flags   
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" )
 endif(UNRES_MD_FF STREQUAL "GAB")
 
 #=========================================
@@ -205,6 +217,12 @@ elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
   # Add old gfortran flags
   set(CPPFLAGS "${CPPFLAGS} -DG77") 
+elseif (Fortran_COMPILER_NAME STREQUAL "g77")
+  # Add old gfortran flags
+  set(CPPFLAGS "${CPPFLAGS} -DG77")
+else(Fortran_COMPILER_NAME STREQUAL "ifort")
+  # Default preprocessor flag
+  set(CPPFLAGS "${CPPFLAGS} -DPGI")
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 #=========================================
@@ -232,25 +250,41 @@ else(UNRES_WITH_MPI)
 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-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 compinfo-md )
-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 ${UNRES_PATCH}'
+")
+
+CINFO_FORMAT(${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 sources
 #=========================================
-set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${UNRES_CINFO_DIR}/cinfo.f )
+set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
 
 
 #=========================================
@@ -297,6 +331,13 @@ target_link_libraries( UNRES_BIN-MD xdrf )
 #=========================================
 #  test_single_ala.sh
 #=========================================
+#
+# Set parmaeters depending on force field
+if(UNRES_MD_FF STREQUAL "GAB")
+   set(UNRES_BONDPAR "bond.parm")	
+elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
+   set(UNRES_BONDPAR "bond_AM1.parm")
+endif(UNRES_MD_FF STREQUAL "GAB")
 
 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 "#!/bin/sh
@@ -306,7 +347,7 @@ export PREFIX=ala10
 UNRES_BIN=./${UNRES_BIN}
 #-----------------------------------------------------------------------------
 DD=${CMAKE_SOURCE_DIR}/PARAM
-export BONDPAR=$DD/bond.parm
+export BONDPAR=$DD/${UNRES_BONDPAR}
 export THETPAR=$DD/thetaml.5parm
 export ROTPAR=$DD/scgauss.parm
 export TORPAR=$DD/torsion_631Gdp.parm
@@ -315,7 +356,7 @@ export ELEPAR=$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 SCCORPAR=$DD/sccor_pdb_shelly.dat
 export PATTERN=$DD/patterns.cart
 #-----------------------------------------------------------------------------
 $UNRES_BIN
@@ -337,9 +378,9 @@ FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 
 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 "ala10 unblocked
-SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
+SEED=-1111333 MD ONE_LETTER rescale_mode=2 
 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
+reset_moment=1000 reset_vel=1000
 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    &
@@ -369,7 +410,7 @@ if(NOT UNRES_WITH_MPI)
 else(NOT UNRES_WITH_MPI)
 
 
-  add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpirun -np 1 ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+  add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 
 endif(NOT UNRES_WITH_MPI)