X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2FCMakeLists.txt;h=1cbe55b29dc5ae205f439caade661dfda5e085f7;hb=373aa6f0a2f16a8dda57c0c8a42259d57303f6f9;hp=96c0eb308500befc78368154aa07f8015cfa6668;hpb=020e579626d686ec20ecd9f0cc4c8313f474e152;p=unres.git

diff --git a/source/unres/src-HCD-5D/CMakeLists.txt b/source/unres/src-HCD-5D/CMakeLists.txt
index 96c0eb3..1cbe55b 100644
--- a/source/unres/src-HCD-5D/CMakeLists.txt
+++ b/source/unres/src-HCD-5D/CMakeLists.txt
@@ -14,7 +14,6 @@ set(UNRES_MDM_SRC0
 	 bank.F 
 	 blas.f 
 	 bond_move.f 
-	 cartder.F 
 	 cartprint.f 
 	 chainbuild.F 
 	 check_bond.f 
@@ -43,12 +42,11 @@ set(UNRES_MDM_SRC0
 	 initialize_p.F 
 	 intcartderiv.F
 	 intcor.f 
-	 intlocal.f 
 	 int_to_cart.f 
-	 kinetic_lesyng.f 
+	 kinetic_lesyng.F
 	 lagrangian_lesyng.F
 	 local_move.f 
-	 map.f 
+	 map.F 
 	 matmult.f 
 	 mc.F 
 	 mcm.F 
@@ -57,10 +55,10 @@ set(UNRES_MDM_SRC0
 	 minim_jlee.F 
 	 minim_mcmf.F 
 	 misc.f 
-	 moments.f
+	 moments.F
 	 MP.F 
 	 MREMD.F 
-	 muca_md.f 
+	 muca_md.F 
 	 newconf.f
 	 parmread.F 
 	 permut.F
@@ -71,7 +69,7 @@ set(UNRES_MDM_SRC0
 	 ran.f
 	 randgens.f 
 	 rattle.F 
-	 readpdb.F
+	 readpdb-mult.F
 	 readrtns_CSA.F 
 	 refsys.f 
 	 regularize.F
@@ -84,7 +82,6 @@ set(UNRES_MDM_SRC0
 	 stochfric.F 
 	 sumsld.f 
 	 surfatom.f 
-	 test.F 
 	 thread.F 
 	 timing.F
 	 together.F
@@ -98,13 +95,20 @@ set(UNRES_MDM_SRC0
 	 seq2chains.f
 	 iperm.f
 	 PMFprocess.F
+         cart2intgrad.F
+         inform.f iounit.f keys.f linmin.f math.f 
+         minima.f scales.f output.f lbfgs.F
+         search.f optsave_dum.f
+         fdisy.f fdiag.f machpd.f kinetic_CASC.F
+         contact_cp.F
+         make_xx_list.F
+         int_from_cart.F
 )
 
 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
 
 set(UNRES_MDM_PP_SRC
 	bank.F 
-	cartder.F 
 	chainbuild.F 
 	checkder_p.F 
 	compare_s1.F
@@ -143,7 +147,7 @@ set(UNRES_MDM_PP_SRC
 	q_measure.F
 	ran.f
 	rattle.F 
-	readpdb.F 
+	readpdb-mult.F 
 	readrtns_CSA.F 
 	regularize.F
 	rmdd.f 
@@ -152,7 +156,6 @@ set(UNRES_MDM_PP_SRC
 	shift.F 
 	stochfric.F
 	sumsld.f 
-	test.F 
 	thread.F 
 	timing.F
 	together.F
@@ -163,6 +166,16 @@ set(UNRES_MDM_PP_SRC
 	rmscalc.F
 	chain_symmetry.F
 	PMFprocess.F
+        cart2intgrad.F
+        lbfgs.F
+        kinetic_CASC.F
+        kinetic_lesyng.F
+        map.F
+        moments.F
+        muca_md.F
+        contact_cp.F
+        make_xx_list.F
+        int_from_cart.F
 ) 
 
 if(UNRES_DFA)
@@ -216,16 +229,16 @@ set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 #=========================================
 if(UNRES_MD_FF STREQUAL "GAB" )
   # set preprocesor flags   
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY" )
 
 #=========================================
 #  Settings for E0LL2Y force field
 #=========================================
 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
   # set preprocesor flags   
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DFOURBODY" )
 elseif(UNRES_MD_FF STREQUAL "4P")
-  set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
+  set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
 endif(UNRES_MD_FF STREQUAL "GAB")
@@ -234,6 +247,9 @@ if(UNRES_DFA)
  set(CPPFLAGS "${CPPFLAGS} -DDFA")
 endif(UNRES_DFA)
 
+if(UNRES_5D)
+ set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG -DLBFGS" )
+endif()
 
 #=========================================
 # System specific flags
@@ -290,16 +306,22 @@ set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS}
 #========================================
 #  Setting binary name
 #========================================
+
+set(DFA "")
+set(HCD-5D "")
+if(UNRES_DFA)
+ set(DFA "_DFA")
+endif()
+if(UNRES_5D)
+ set(HCD-5D "_HCD-5D")
+endif()
+
 if(UNRES_WITH_MPI) 
   # binary with mpi
-  if(UNRES_DFA)
-   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_DFA.exe")
-  else(UNRES_DFA)
-   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
-  endif(UNRES_DFA)
+  set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
 else(UNRES_WITH_MPI)
   # binary without mpi
-  set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
+  set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
 endif(UNRES_WITH_MPI)  
 
 #=========================================
@@ -357,6 +379,8 @@ endif(UNRES_WITH_MPI)
 # link libxdrf.a 
 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 target_link_libraries( UNRES_BIN-MD-M xdrf )
+#
+set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -mcmodel=medium -shared-intel")
 
 #=========================================
 # Install Path
@@ -1188,6 +1212,7 @@ else(NOT UNRES_WITH_MPI)
         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_CHECKGRAD2_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${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()