ctest dfa

[unres.git] / source / unres / src_MD-M-SAXS-homology / CMakeLists.txt

diff --git a/source/unres/src_MD-M-SAXS-homology/CMakeLists.txt b/source/unres/src_MD-M-SAXS-homology/CMakeLists.txt
index 5d77459..c8cc014 100644 (file)
--- a/source/unres/src_MD-M-SAXS-homology/CMakeLists.txt
+++ b/source/unres/src_MD-M-SAXS-homology/CMakeLists.txt
@@ -165,6 +165,11 @@ set(UNRES_MDM_PP_SRC
        PMFprocess.F
 ) 
 
+if(UNRES_DFA)
+ set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} dfa.F )
+ set(UNRES_MDM_PP_SRC ${UNRES_MDM_PP_SRC} dfa.F )
+endif(UNRES_DFA)
+
 
 #================================================
 # Set compiler flags for different sourcefiles  
@@ -220,6 +225,10 @@ elseif(UNRES_MD_FF STREQUAL "NEWCORR")
   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
 endif(UNRES_MD_FF STREQUAL "GAB")
 
+if(UNRES_DFA)
+ set(CPPFLAGS "${CPPFLAGS} -DDFA")
+endif(UNRES_DFA)
+
 
 #=========================================
 # System specific flags
@@ -278,7 +287,11 @@ set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS}
 #========================================
 if(UNRES_WITH_MPI) 
   # binary with mpi
-  set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
+  if(UNRES_DFA)
+   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_DFA.exe")
+  else(UNRES_DFA)
+   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
+  endif(UNRES_DFA)
 else(UNRES_WITH_MPI)
   # binary without mpi
   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
@@ -735,6 +748,24 @@ FILE(      COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
        FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 )
 
+if(UNRES_DFA)
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
+
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
+        FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+endif()
+
 
 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 
@@ -906,6 +937,8 @@ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/Ts866_checkgrad_full.inp
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
+
+
 #=========================================
 #  test_prota_E0LL2Y.sh
 #=========================================
@@ -1079,6 +1112,13 @@ else(NOT UNRES_WITH_MPI)
 #    add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
 #    add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
 #    add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
+    if(UNRES_DFA)
+        FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
+        FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
+     add_test(NAME UNRES_CHECKGRAD1_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
+     add_test(NAME UNRES_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/test_mpi_E0LL2Y.sh remd_dfa 1 8 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
+    endif()
   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 
   if(UNRES_MD_FF STREQUAL "NEWCORR")