X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M-SAXS-homology%2FCMakeLists.txt;h=d2df2067a5c8af003235f7d10385fe027c1689d1;hb=915aca0187c1157b991cb5f13960e82e3007cca6;hp=7cf1c93ba841c518c735cb12fc91304a72b49818;hpb=514acc24918965ea0210f5445224d7e48fcf5042;p=unres.git

diff --git a/source/wham/src-M-SAXS-homology/CMakeLists.txt b/source/wham/src-M-SAXS-homology/CMakeLists.txt
index 7cf1c93..d2df206 100644
--- a/source/wham/src-M-SAXS-homology/CMakeLists.txt
+++ b/source/wham/src-M-SAXS-homology/CMakeLists.txt
@@ -111,7 +111,7 @@ endif(UNRES_DFA)
 
 
 #================================================
-# Set comipiler flags for different sourcefiles  
+# Set compiler flags for different sourcefiles  
 #================================================
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
   set(FFLAGS0 "-mcmodel=medium -shared-intel -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
@@ -119,6 +119,8 @@ elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
   set(FFLAGS0 "-mcmodel=medium -std=legacy -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
   set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
+elseif (Fortran_COMPILER_NAME STREQUAL "ftn")
+  set(FFLAGS0 "-mcmodel=medium -shared-intel -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
 else ()
   set(FFLAGS0 "-g -mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) 
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
@@ -128,7 +130,9 @@ endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 # Add MPI compiler flags
 #=========================================
 if(UNRES_WITH_MPI)
+ if (NOT MPI_Fortran_INCLUDE_PATH STREQUAL "")
   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
+ endif()
 endif(UNRES_WITH_MPI)
 
 set_property(SOURCE ${UNRES_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
@@ -149,6 +153,8 @@ elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
   set(CPPFLAGS "PROCOR  -DSPLITELE " )
 elseif(UNRES_MD_FF STREQUAL "4P")
   set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
+elseif(UNRES_MD_FF STREQUAL "NEWCORR")
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
 endif(UNRES_MD_FF STREQUAL "GAB")
 
 #=========================================
@@ -297,6 +303,7 @@ install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
    set (mpiexec "mpiexec")
   endif()
 
+if(UNRES_MD_FF STREQUAL "E0LL2Y")
 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 "#!/bin/sh
 export POT=GB
@@ -327,34 +334,10 @@ echo CTEST_FULL_OUTPUT
 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN 
 ./wham_check.sh $1 
 ")
+endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 
-#
-# File permissions workaround
-#
-FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh 
-	DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
-	FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
-)
-
-FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/wham_check.sh
-        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} 
-        FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
-)
-
-FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp
-        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
-
-FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
-        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
-
-FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
-        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
-
-if(UNRES_DFA)
-FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
-        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
-
-FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y_dfa.sh
+if(UNRES_MD_FF STREQUAL "NEWCORR")
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 "#!/bin/sh
 export POT=GB
 export PREFIX=$1
@@ -363,13 +346,13 @@ WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
 #-----------------------------------------------------------------------------
 DD=${CMAKE_SOURCE_DIR}/PARAM
 export BONDPAR=$DD/bond_AM1_ext_dum.parm
-export THETPAR=$DD/theta_abinitio_old_ext.parm
+export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 export ROTPAR=$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 TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
+export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 export ELEPAR=$DD/electr_631Gdp_ext.parm
 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
-export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
+export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 export SCPPAR=$DD/scp_ext.parm
 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 export THETPARPDB=$DD/thetaml_ext.5parm
@@ -384,21 +367,86 @@ echo CTEST_FULL_OUTPUT
 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN 
 ./wham_check.sh $1 
 ")
+endif(UNRES_MD_FF STREQUAL "NEWCORR")
 
-FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y_dfa.sh 
-	DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
+
+#
+# File permissions workaround
+#
+FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh 
+	DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 	FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 )
 
 
-endif()
+if(UNRES_MD_FF STREQUAL "E0LL2Y")
 
+ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/wham_check.sh
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} 
+        FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+ )
 
+ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
+ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
-if(UNRES_MD_FF STREQUAL "E0LL2Y")
-    add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
-  if(UNRES_DFA)
-    add_test(NAME WHAM_M_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/wham_mpi_E0LL2Y_dfa.sh dfa_wham 2  WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
-  endif()
+ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+ if(UNRES_DFA)
+  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+  FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_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 WHAM_M_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/wham_mpi_E0LL2Y.sh dfa_wham 2  WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
+ endif(UNRES_DFA)
+
+ add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
+
+if(UNRES_MD_FF STREQUAL "NEWCORR")
+
+ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/wham_check.sh
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} 
+        FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+ )
+
+ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_wham.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_remd_MD000.cx
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+ if(UNRES_DFA)
+  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.pdb" )
+
+  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.sco" )
+
+  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.dat" )
+
+  FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*" )
+
+  FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_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 WHAM_M_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/wham_mpi_E0LL2Y.sh dfa_wham 2  WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
+ endif(UNRES_DFA)
+
+ add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
+
+endif(UNRES_MD_FF STREQUAL "NEWCORR")