X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2FCMakeLists.txt;h=9ebb6b0b27e88bd394a2d99927d8ca63a8853cbc;hb=HEAD;hp=de978d3ca074a5845e9d32b75667418eb0e89fbd;hpb=df0d15d1ab81e01e177d3d39354e72364b294e1c;p=unres4.git

diff --git a/source/wham/CMakeLists.txt b/source/wham/CMakeLists.txt
index de978d3..9ebb6b0 100644
--- a/source/wham/CMakeLists.txt
+++ b/source/wham/CMakeLists.txt
@@ -10,39 +10,39 @@ enable_language (Fortran)
 
 # dummy library for automatic dependency
 set(UNRES_WHAM_SRC_DATA
-	wham_data.f90 
-	w_compar_data.f90
-	w_comm_local.f90
+	wham_data.F90 
+	w_compar_data.F90
+	w_comm_local.F90
 )
 set(UNRES_WHAM_SRC0 
- ../unres/data/names.f90
- ../unres/data/io_units.f90
- ../unres/data/calc_data.f90
- ../unres/data/compare_data.f90
- ../unres/data/control_data.f90
- ../unres/data/CSA_data.f90
- ../unres/data/energy_data.f90
- ../unres/data/geometry_data.f90
- ../unres/data/MCM_data.f90
- ../unres/data/MD_data.f90
- ../unres/data/minim_data.f90
- ../unres/data/MPI_data.f90
- ../unres/data/comm_local.f90
- ../unres/math.f90
- ../unres/geometry.f90
- ../unres/io_base.f90
- ../unres/energy.f90
+ ../unres/data/names.F90
+ ../unres/data/io_units.F90
+ ../unres/data/calc_data.F90
+ ../unres/data/compare_data.F90
+ ../unres/data/control_data.F90
+ ../unres/data/CSA_data.F90
+ ../unres/data/energy_data.F90
+ ../unres/data/geometry_data.F90
+ ../unres/data/MCM_data.F90
+ ../unres/data/MD_data.F90
+ ../unres/data/minim_data.F90
+ ../unres/data/MPI_data.F90
+ ../unres/data/comm_local.F90
+ ../unres/math.F90
+ ../unres/geometry.F90
+ ../unres/io_base.F90
+ ../unres/energy.F90
  ../unres/control.F90
- ../unres/io_config.f90
- ../unres/regularize.f90
+ ../unres/io_config.F90
+ ../unres/regularize.F90
  ../unres/compare.F90
- io_database.f90
- io_wham.f90
- conform_compar.f90
- enecalc.f90
- wham_calc.f90
- work_partition.f90
- wham.f90
+ io_database.F90
+ io_wham.F90
+ conform_compar.F90
+ enecalc.F90
+ wham_calc.F90
+ work_partition.F90
+ wham.F90
 )
 
 
@@ -119,7 +119,7 @@ elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
   set(CPPFLAGS "${CPPFLAGS} -DG77") 
 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
   set(CPPFLAGS "${CPPFLAGS} -DPGI")
-  FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+  FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
   list(APPEND UNRES_WHAM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
   set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic")
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
@@ -154,9 +154,9 @@ set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 TODAY(DATE)
 # generate cinfo.f
 
-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 ++++'
@@ -177,13 +177,13 @@ FILE(APPEND ${CINFO}
        end ")
 
 # set include path
-set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
+set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
 #set_property(SOURCE proc_proc.c PROPERTY COMPILE_FLAGS "-D${CPPFLAGS}")
 
 #=========================================
 # Set full unres CSA sources
 #=========================================
-set(UNRES_WHAM_SRCS ${UNRES_WHAM_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f90 )
+set(UNRES_WHAM_SRCS ${UNRES_WHAM_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 )
 
 #=========================================
 # Build the binary
@@ -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