small fixes

diff --git a/source/cluster/CMakeLists.txt b/source/cluster/CMakeLists.txt
index 0281f62..079f413 100644 (file)
--- 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 (file)
--- 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 (file)
--- 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