From bc48e3463d2f03b57fcb540336e28a061f60d9ac Mon Sep 17 00:00:00 2001 From: Emilia Lubecka Date: Fri, 23 Mar 2018 16:08:43 +0100 Subject: [PATCH] small fixes --- source/cluster/CMakeLists.txt | 26 ++++---- source/unres/CMakeLists.txt | 132 ++++++++++++++++++++--------------------- source/wham/CMakeLists.txt | 26 ++++---- 3 files changed, 92 insertions(+), 92 deletions(-) diff --git a/source/cluster/CMakeLists.txt b/source/cluster/CMakeLists.txt index 0281f62..079f413 100644 --- a/source/cluster/CMakeLists.txt +++ b/source/cluster/CMakeLists.txt @@ -199,21 +199,21 @@ export PRINTCOOR=PRINT_PDB CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_BIN} #----------------------------------------------------------------------------- DD=${CMAKE_SOURCE_DIR}/PARAM -export BONDPAR=$DD/bond_AM1.parm -export THETPAR=$DD/theta_abinitio.parm -export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm -export TORPAR=$DD/torsion_631Gdp.parm -export TORDPAR=$DD/torsion_double_631Gdp.parm -export ELEPAR=$DD/electr_631Gdp.parm -export SIDEPAR=$DD/scinter_$POT.parm -export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 -export SCPPAR=$DD/scp.parm -export SCCORPAR=$DD/sccor_am1_pawel.dat -export THETPARPDB=$DD/thetaml.5parm -export ROTPARPDB=$DD/scgauss.parm +export BONDPAR=$DD/bond_AM1_ext.parm +export THETPAR=$DD/theta_abinitio_old_ext.parm +export THETPARPDB=$DD/thetaml_ext.5parm +export ROTPARPDB=$DD/scgauss_ext.parm +export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm +export TORPAR=$DD/torsion_631Gdp_old_ext.parm +export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm +export ELEPAR=$DD/electr_631Gdp_ext.parm +export SIDEPAR=$DD/scinter_GB_ext.parm +export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3 +export SCCORPAR=$DD/sccor_am1_pawel_ext.dat +export SCPPAR=$DD/scp_ext.parm export PATTERN=$DD/patterns.cart export CONTFUNC=GB -export SIDEP=$DD/contact.3.parm +export SIDEP=$DD/contact_ext.3.parm export SCRATCHDIR=. #----------------------------------------------------------------------------- echo CTEST_FULL_OUTPUT diff --git a/source/unres/CMakeLists.txt b/source/unres/CMakeLists.txt index 7c5136b..d83102e 100644 --- a/source/unres/CMakeLists.txt +++ b/source/unres/CMakeLists.txt @@ -8,53 +8,53 @@ enable_language (Fortran) # Set source file lists for different compilation flags #================================ set(UNRES_MD_SRC0 - data/names.F90 - data/io_units.F90 - data/calc_data.F90 - data/compare_data.F90 - data/control_data.F90 - data/CSA_data.F90 - data/energy_data.F90 - data/geometry_data.F90 - data/map_data.F90 - data/MCM_data.F90 - data/MD_data.F90 - data/MPI_data.F90 - data/REMD_data.F90 - data/comm_local.F90 - prng_32.F90 - math.F90 - random.F90 - geometry.F90 - io_base.F90 - energy.F90 - check_bond.F90 + data/names.f90 + data/io_units.f90 + data/calc_data.f90 + data/compare_data.f90 + data/control_data.f90 + data/CSA_data.f90 + data/energy_data.f90 + data/geometry_data.f90 + data/map_data.f90 + data/MCM_data.f90 + data/MD_data.f90 + data/MPI_data.f90 + data/REMD_data.f90 + data/comm_local.f90 + prng_32.f90 + math.f90 + random.f90 + geometry.f90 + io_base.f90 + energy.f90 + check_bond.f90 control.F90 - MPI.F90 - regularize.F90 + MPI.f90 + regularize.f90 compare.F90 - map.F90 - muca_md.F90 - MCM_MD.F90 - io.F90 - MREMD.F90 - CSA.F90 - unres.F90 - MD.F90 - REMD.F90 + map.f90 + muca_md.f90 + MCM_MD.f90 + io.f90 + MREMD.f90 + CSA.f90 + unres.f90 + MD.f90 + REMD.f90 ) set(UNRES_MD_SRC1 - data/minim_data.F90 + data/minim_data.f90 ) set(UNRES_MD_SRC2 - minim.F90 - md_calc.F90 + minim.f90 + md_calc.f90 ) set(UNRES_MD_SRC3 - io_config.F90 + io_config.f90 ) @@ -163,15 +163,15 @@ else(UNRES_WITH_MPI) endif(UNRES_WITH_MPI) #========================================= -# cinfo.F90 workaround for cmake +# cinfo.f90 workaround for cmake #========================================= # get the current date TODAY(DATE) -# generate cinfo.F90 +# generate cinfo.f90 -set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90") +set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90") FILE(WRITE ${CINFO} -"! CMake generated file cinfo.F90 +"! CMake generated file cinfo.f90 subroutine cinfo use io_units write(iout,*)'++++ Compile info ++++' @@ -192,12 +192,12 @@ FILE(APPEND ${CINFO} end ") # add include path -set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 PROPERTY COMPILE_FLAGS "${FFLAGS} -I${CMAKE_CURRENT_SOURCE_DIR}") +set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 PROPERTY COMPILE_FLAGS "${FFLAGS} -I${CMAKE_CURRENT_SOURCE_DIR}") #========================================= # Set full unres MD sources #========================================= -set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC1} ${UNRES_MD_SRC2} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 ) +set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC1} ${UNRES_MD_SRC2} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 ) set_property(SOURCE ${UNRES_MD_SRCS} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} ) #========================================= @@ -386,18 +386,18 @@ export PREFIX=$1 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN} #----------------------------------------------------------------------------- DD=${CMAKE_SOURCE_DIR}/PARAM -export BONDPAR=$DD/bond_AM1.parm -export THETPAR=$DD/theta_abinitio.parm -export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm -export TORPAR=$DD/torsion_631Gdp.parm -export TORDPAR=$DD/torsion_double_631Gdp.parm -export ELEPAR=$DD/electr_631Gdp.parm -export SIDEPAR=$DD/scinter_$POT.parm -export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 -export SCPPAR=$DD/scp.parm -export SCCORPAR=$DD/sccor_am1_pawel.dat -export THETPARPDB=$DD/thetaml.5parm -export ROTPARPDB=$DD/scgauss.parm +export BONDPAR=$DD/bond_AM1_ext.parm +export THETPAR=$DD/theta_abinitio_old_ext.parm +export THETPARPDB=$DD/thetaml_ext.5parm +export ROTPARPDB=$DD/scgauss_ext.parm +export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm +export TORPAR=$DD/torsion_631Gdp_old_ext.parm +export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm +export ELEPAR=$DD/electr_631Gdp_ext.parm +export SIDEPAR=$DD/scinter_GB_ext.parm +export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3 +export SCCORPAR=$DD/sccor_am1_pawel_ext.dat +export SCPPAR=$DD/scp_ext.parm export PATTERN=$DD/patterns.cart #----------------------------------------------------------------------------- echo CTEST_FULL_OUTPUT @@ -442,18 +442,18 @@ export PREFIX=$1 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN} #----------------------------------------------------------------------------- DD=${CMAKE_SOURCE_DIR}/PARAM -export BONDPAR=$DD/bond_AM1.parm -export THETPAR=$DD/theta_abinitio.parm -export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm -export TORPAR=$DD/torsion_631Gdp.parm -export TORDPAR=$DD/torsion_double_631Gdp.parm -export ELEPAR=$DD/electr_631Gdp.parm -export SIDEPAR=$DD/scinter_$POT.parm -export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 -export SCPPAR=$DD/scp.parm -export SCCORPAR=$DD/sccor_am1_pawel.dat -export THETPARPDB=$DD/thetaml.5parm -export ROTPARPDB=$DD/scgauss.parm +export BONDPAR=$DD/bond_AM1_ext.parm +export THETPAR=$DD/theta_abinitio_old_ext.parm +export THETPARPDB=$DD/thetaml_ext.5parm +export ROTPARPDB=$DD/scgauss_ext.parm +export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm +export TORPAR=$DD/torsion_631Gdp_old_ext.parm +export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm +export ELEPAR=$DD/electr_631Gdp_ext.parm +export SIDEPAR=$DD/scinter_GB_ext.parm +export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3 +export SCCORPAR=$DD/sccor_am1_pawel_ext.dat +export SCPPAR=$DD/scp_ext.parm export PATTERN=$DD/patterns.cart #----------------------------------------------------------------------------- echo CTEST_FULL_OUTPUT diff --git a/source/wham/CMakeLists.txt b/source/wham/CMakeLists.txt index fb3ca0d..9ebb6b0 100644 --- a/source/wham/CMakeLists.txt +++ b/source/wham/CMakeLists.txt @@ -241,21 +241,21 @@ export PREFIX=$1 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_BIN} #----------------------------------------------------------------------------- DD=${CMAKE_SOURCE_DIR}/PARAM -export BONDPAR=$DD/bond_AM1.parm -export THETPAR=$DD/theta_abinitio.parm -export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm -export TORPAR=$DD/torsion_631Gdp.parm -export TORDPAR=$DD/torsion_double_631Gdp.parm -export ELEPAR=$DD/electr_631Gdp.parm -export SIDEPAR=$DD/scinter_$POT.parm -export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 -export SCPPAR=$DD/scp.parm -export SCCORPAR=$DD/sccor_am1_pawel.dat -export THETPARPDB=$DD/thetaml.5parm -export ROTPARPDB=$DD/scgauss.parm +export BONDPAR=$DD/bond_AM1_ext.parm +export THETPAR=$DD/theta_abinitio_old_ext.parm +export THETPARPDB=$DD/thetaml_ext.5parm +export ROTPARPDB=$DD/scgauss_ext.parm +export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm +export TORPAR=$DD/torsion_631Gdp_old_ext.parm +export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm +export ELEPAR=$DD/electr_631Gdp_ext.parm +export SIDEPAR=$DD/scinter_GB_ext.parm +export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3 +export SCCORPAR=$DD/sccor_am1_pawel_ext.dat +export SCPPAR=$DD/scp_ext.parm export PATTERN=$DD/patterns.cart export CONTFUNC=GB -export SIDEP=$DD/contact.3.parm +export SIDEP=$DD/contact_ext.3.parm export SCRATCHDIR=. #----------------------------------------------------------------------------- echo CTEST_FULL_OUTPUT -- 1.7.9.5