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ctest checkgrad
[unres4.git] / source / unres / CMakeLists.txt
diff --git a/source/unres/CMakeLists.txt b/source/unres/CMakeLists.txt
index 7c5136b..443deb6 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} )
 
 #=========================================
@@ -371,6 +371,11 @@ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 )
 
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
 
 #=========================================
@@ -386,18 +391,18 @@ 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 +447,18 @@ 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
@@ -504,6 +509,8 @@ else(NOT UNRES_WITH_MPI)
   if(UNRES_MD_FF STREQUAL "E0LL2Y")
     add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
     add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
+    add_test(NAME UNRES_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
+    add_test(NAME UNRES_CHECKGRAD1_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 1 1 )
     add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
     add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
     add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
UNRESPACK 4.x