X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FCMakeLists.txt;h=3a34912c0d94573a10252475b8c3358df580b234;hb=e51900fbfd051455bc2983ff8d287899ec47822f;hp=807dbc50f6194a8d8253264f3b495e567b4d4961;hpb=3c4b74abd9458e0fa5d76fa865c423b69eefba3f;p=unres.git

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index 807dbc5..3a34912 100644
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -203,7 +203,8 @@ set(UNRES_MD_PP_SRC
 	test.F 
 	thread.F 
 	timing.F
-	unres.F 
+	unres.F
+        dfa.F 
 	proc_proc.c 
 ) 
 
@@ -279,6 +280,10 @@ elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
   # Add old gfortran flags
   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} )
+  list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 #=========================================
@@ -535,7 +540,26 @@ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
+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.sh
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
+        FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+endif()
 
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology/
+      DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
 
 
 #=========================================
@@ -577,6 +601,12 @@ FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 	DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 	FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 )
+if(UNRES_DFA)
+FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh 
+	DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
+	FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+endif()
 
 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
@@ -634,6 +664,13 @@ 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_CURRENT_BINARY_DIR}/scripts/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
+)
+endif()
+
 
 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 
@@ -650,6 +687,10 @@ if(NOT UNRES_WITH_MPI)
   if(UNRES_MD_FF STREQUAL "E0LL2Y")
     add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
     add_test(NAME UNRES_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
+    add_test(NAME UNRES_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
+    if(UNRES_DFA)
+     add_test(NAME UNRES_CHECKGRAD_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
+    endif()
     add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
     add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
     add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
@@ -672,6 +713,12 @@ else(NOT UNRES_WITH_MPI)
     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 ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )   
+    add_test(NAME UNRES_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )   
+    add_test(NAME UNRES_CHECKGRAD1_homology COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )   
+    if(UNRES_DFA)
+     add_test(NAME UNRES_CHECKGRAD1_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/dfa/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()
     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 )