#================================
# build the xdrf library
#================================
-add_subdirectory(xdrf)
+#add_subdirectory(xdrf)
#================================
# Set source file lists
permut.F
pinorm.f
printmat.f
- prng_32.F
q_measure.F
ran.f
randgens.f
unres.F
)
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+ set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} prng.f )
+elseif(Fortran_COMPILER_NAME STREQUAL "mpif90")
+ set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} prng.f )
+else()
+ set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} prng_32.F )
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
+
set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
set(UNRES_MDM_PP_SRC
newconf.f
parmread.F
permut.F
- prng_32.F
q_measure1.F
q_measure3.F
q_measure.F
thread.F
timing.F
together.F
- unres.F
+ unres.F
+ proc_proc.c
)
+if(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
+ set(UNRES_MDM_PP_SRC "${UNRES_MDM_PP_SRC} prng_32.F")
+endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
+
+
#================================================
# Set comipiler flags for different sourcefiles
#================================================
#=========================================
# 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 "${CPPFLAGS} -DG77")
- endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
#=========================================
# Settings for E0LL2Y force field
#=========================================
-elseif(UNRES_FF STREQUAL "E0LL2Y")
+elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
# set preprocesor flags
- set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+endif(UNRES_MD_FF STREQUAL "GAB")
+
- if (Fortran_COMPILER_NAME STREQUAL "ifort")
- # Add ifort preprocessor flags
- set(CPPFLAGS "${CPPFLAGS} -DPGI")
- endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+#=========================================
+# System specific flags
+#=========================================
+if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
+ set(CPPFLAGS "${CPPFLAGS} -DLINUX")
+endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
-endif(UNRES_FF STREQUAL "GAB")
+#=========================================
+# Compiler specific flags
+#=========================================
+
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+ # Add ifort preprocessor flags
+ set(CPPFLAGS "${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)
set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
# Apply preprocesor flags to proc_proc.c
-set_property(SOURCE proc_proc.c APPEND PROPERTY COMPILE_DEFINITIONS "SGI" )
+set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
#========================================
endif(UNRES_WITH_MPI)
#=========================================
-# cinfo.f stupid workaround for cmake
-# - shame on me ]:)
+# cinfo.f workaround for cmake
#=========================================
-set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
-add_executable(compinfo-mdm compinfo.c)
-set_target_properties(compinfo-mdm PROPERTIES OUTPUT_NAME compinfo)
-
-set(UNRES_CINFO_DIR "${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} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c )
#=========================================
# Build the binary
endif(UNRES_WITH_MPI)
# link libxdrf.a
#message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
-target_link_libraries( UNRES_BIN-MD-M xdrf-MD-M )
+target_link_libraries( UNRES_BIN-MD-M xdrf )
#=========================================
# TESTS
#=========================================
# 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)