ctest dfa

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 7293cb7..b060364 100644 (file)
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -196,4 +196,7 @@ add_subdirectory(source/cluster/unres/src)
 #add_subdirectory(source/xdrfpdb/src)
 add_subdirectory(source/xdrfpdb/src-M)
 #add_subdirectory(source/maxlik/src_CSA)
+
+if(NOT UNRES_DFA)
 add_subdirectory(source/unres-dock)
+endif(NOT UNRES_DFA)

diff --git a/ctest/dfa/checkgrad_dfa.inp b/ctest/dfa/checkgrad_dfa.inp
index 31789a3..d9cd09d 100644 (file)
--- a/ctest/dfa/checkgrad_dfa.inp
+++ b/ctest/dfa/checkgrad_dfa.inp
@@ -1,6 +1,6 @@
 dfa checkgrad cart
 SEED=-3059743 rescale_mode=2 one_letter PDBSTART timlim=2800.0                 &
-CONSTR_HOMOL=8 PDBREF REFSTR checkgrad cart
+CONSTR_HOMOL=8 PDBREF REFSTR checkgrad cart delta=1.0e-4
 WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954            &
 WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000        &
 WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000    &

diff --git a/ctest/dfa/dfa_wham.cx b/ctest/dfa/dfa_wham.cx
index 1633100..efb2ac3 100644 (file)
Binary files a/ctest/dfa/dfa_wham.cx and b/ctest/dfa/dfa_wham.cx differ

diff --git a/ctest/dfa/remd_dfa.inp b/ctest/dfa/remd_dfa.inp
index 3c61a12..33a2234 100644 (file)
--- a/ctest/dfa/remd_dfa.inp
+++ b/ctest/dfa/remd_dfa.inp
@@ -3,7 +3,7 @@ SEED=-3059743 RE rescale_mode=2 one_letter PDBSTART timlim=2800.0              &
 CONSTR_HOMOL=8 PDBREF REFSTR
 nstep=10000     dt=0.10 ntwe=100 ntwx=100  lang=0 tbf tau_bath=1 t_bath=300    &
 damax=20.0 EDRIFTMAX=20.0 reset_moment=100 reset_vel=100  PRINT_COMPON         &
-preminim cart 
+preminim cart read_minim_par
 maxfun=100
 nrep=8 nstex=100 tlist mlist traj1file rest1file sync nsyn=100
  240 260 280 300 320 340 360 390

diff --git a/ctest/dfa/remd_dfa_MD000.cx b/ctest/dfa/remd_dfa_MD000.cx
index 5a46885..22a5263 100644 (file)
Binary files a/ctest/dfa/remd_dfa_MD000.cx and b/ctest/dfa/remd_dfa_MD000.cx differ

diff --git a/ctest/dfa/template01.sco b/ctest/dfa/template01.sco
index 2a5d3f4..e93c26d 100644 (file)
--- a/ctest/dfa/template01.sco
+++ b/ctest/dfa/template01.sco
@@ -1,75 +1,75 @@
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diff --git a/ctest/dfa/template02.sco b/ctest/dfa/template02.sco
index 2a5d3f4..e93c26d 100644 (file)
--- a/ctest/dfa/template02.sco
+++ b/ctest/dfa/template02.sco
@@ -1,75 +1,75 @@
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diff --git a/ctest/dfa/template03.sco b/ctest/dfa/template03.sco
index 2a5d3f4..e93c26d 100644 (file)
--- a/ctest/dfa/template03.sco
+++ b/ctest/dfa/template03.sco
@@ -1,75 +1,75 @@
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diff --git a/ctest/dfa/template04.sco b/ctest/dfa/template04.sco
index 2a5d3f4..e93c26d 100644 (file)
--- a/ctest/dfa/template04.sco
+++ b/ctest/dfa/template04.sco
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index 2a5d3f4..e93c26d 100644 (file)
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index 2a5d3f4..e93c26d 100644 (file)
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index 2a5d3f4..e93c26d 100644 (file)
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index 2a5d3f4..e93c26d 100644 (file)
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+42 1.0 0.2 0.2 2
+43 1.0 0.2 0.2 2
+44 1.0 0.2 0.2 2
+45 1.0 0.2 0.2 2
+46 1.0 0.2 0.2 2
+47 1.0 0.2 0.2 2
+48 1.0 0.2 0.2 2
+49 1.0 0.2 0.2 2
+50 1.0 0.2 0.2 2
+51 1.0 1.0 1.0 0
+52 1.0 1.0 1.0 0
+53 1.0 1.0 1.0 0
+54 1.0 1.0 1.0 0
+55 1.0 1.0 1.0 0
+56 1.0 1.0 1.0 0
+57 1.0 0.2 0.2 3
+58 1.0 0.2 0.2 3
+59 1.0 0.2 0.2 3
+60 1.0 0.2 0.2 3
+61 1.0 0.2 0.2 3
+62 1.0 0.2 0.2 3
+63 1.0 0.2 0.2 3
+64 1.0 0.2 0.2 3
+65 1.0 0.2 0.2 3
+66 1.0 0.2 0.2 3
+67 1.0 1.0 1.0 0
+68 1.0 1.0 1.0 0
+69 1.0 1.0 1.0 0
+70 1.0 1.0 1.0 0
+71 1.0 1.0 1.0 0
+72 1.0 1.0 1.0 0
+73 1.0 1.0 1.0 0
+74 1.0 1.0 1.0 0
+75 1.0 1.0 1.0 0

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")