src-HCD-5D with no 5D

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 9e6bcf6..3681243 100644 (file)
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -7,7 +7,7 @@ project(UNRESPACK Fortran C)
 
 set(UNRES_MAJOR 3)
 set(UNRES_MINOR 5)
-set(UNRES_PATCH 1)
+set(UNRES_PATCH 2)
 set(UNRES_VERSION ${UNRES_MAJOR}.${UNRES_MINOR}.${UNRES_PATCH})
 
 #======================================
@@ -135,6 +135,7 @@ option(UNRES_WITH_MPI "Choose whether or not to use MPI library" ON )
 
 option(UNRES_DFA "Choose whether or not to use DFA" OFF )
 option(UNRES_5D "Choose whether or not to use HCD-5D" OFF )
+option(UNRES_NO5D "Choose the old code" OFF )
 
 #=================================
 # MPI stuff
@@ -179,12 +180,7 @@ add_subdirectory(source/lib/xdrf)
 #add_subdirectory(source/unres/src_MD)
 
 if(UNRES_WITH_MPI)
- if(UNRES_5D)
-# src-HCD-5D
-  add_subdirectory(source/cluster/wham/src-HCD-5D)
-  add_subdirectory(source/wham/src-HCD-5D)
-  add_subdirectory(source/unres/src-HCD-5D)
- else(UNRES_5D)
+ if(UNRES_NO5D)
 #    add_subdirectory(source/unres/src_MD-M)
 #    add_subdirectory(source/unres/src_MD_DFA)
 #    add_subdirectory(source/unres/src_CSA)
@@ -197,7 +193,12 @@ if(UNRES_WITH_MPI)
 #    add_subdirectory(source/cluster/wham/src-M)
     add_subdirectory(source/cluster/wham/src-M-SAXS-homology)
 #
- endif(UNRES_5D)
+ else(UNRES_NO5D)
+# src-HCD-5D
+  add_subdirectory(source/cluster/wham/src-HCD-5D)
+  add_subdirectory(source/wham/src-HCD-5D)
+  add_subdirectory(source/unres/src-HCD-5D)
+ endif(UNRES_NO5D)
  if(NOT UNRES_DFA)
    add_subdirectory(source/unres-dock)
  endif(NOT UNRES_DFA)

diff --git a/source/cluster/wham/src-HCD-5D/CMakeLists.txt b/source/cluster/wham/src-HCD-5D/CMakeLists.txt
index 736f403..d443628 100644 (file)
--- a/source/cluster/wham/src-HCD-5D/CMakeLists.txt
+++ b/source/cluster/wham/src-HCD-5D/CMakeLists.txt
@@ -123,7 +123,7 @@ elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 elseif(UNRES_MD_FF STREQUAL "4P")
   set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
-  set(CPPFLAGS "PROCOR  -DSPLITELE -DCORRCD -DNEWCORR -DFIVEDIAG" )
+  set(CPPFLAGS "PROCOR  -DSPLITELE -DCORRCD -DNEWCORR" )
 endif(UNRES_MD_FF STREQUAL "GAB")
 
 #=========================================
@@ -135,6 +135,10 @@ if(UNRES_DFA)
  set(CPPFLAGS "${CPPFLAGS} -DDFA")
 endif(UNRES_DFA)
 
+if(UNRES_5D)
+ set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG" )
+endif()
+
 #=========================================
 # Compiler specific flags
 #=========================================
@@ -179,11 +183,16 @@ set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
 #========================================
 #  Setting binary name
 #========================================
+
+set(DFA "")
+set(HCD-5D "")
 if(UNRES_DFA)
- set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D_DFA.exe")
-else(UNRES_DFA)
- set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
-endif(UNRES_DFA)
+ set(DFA "_DFA")
+endif()
+if(UNRES_5D)
+ set(HCD-5D "_HCD-5D")
+endif()
+set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
 
 #=========================================
 # cinfo.f workaround for CMake

diff --git a/source/unres-dock/CMakeLists.txt b/source/unres-dock/CMakeLists.txt
index e52ed48..6e9c142 100644 (file)
--- a/source/unres-dock/CMakeLists.txt
+++ b/source/unres-dock/CMakeLists.txt
@@ -52,6 +52,20 @@ install(TARGETS UNRES_DOCK_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/unres-dock)
 
 if(UNRES_WITH_MPI)
 
+  set(DFA "")
+  set(HCD-5D "")
+  if(UNRES_DFA)
+   set(DFA "_DFA")
+  endif()
+  if(UNRES_5D)
+   set(HCD-5D "_HCD-5D")
+  endif()
+
+   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
+   set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
+   set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
+
+
 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_DOCK.sh
 "#!/bin/sh
 
@@ -81,15 +95,6 @@ FILE(        COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_DOCK.sh
   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dock/
       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
 
-   if (UNRES_5D)
-   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
-   set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
-   set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
-   else()
-   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
-   set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
-   set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
-   endif()
 
 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 "#!/bin/sh
@@ -223,16 +228,6 @@ FILE(      COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
    FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dock_newcorr/
       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
 
-   if (UNRES_5D)
-   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
-   set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
-   set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
-   else()
-   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
-   set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
-   set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
-   endif()
-
 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 "#!/bin/sh
 export POT=GB

diff --git a/source/unres/src-HCD-5D/CMakeLists.txt b/source/unres/src-HCD-5D/CMakeLists.txt
index 211072c..0b80a8a 100644 (file)
--- a/source/unres/src-HCD-5D/CMakeLists.txt
+++ b/source/unres/src-HCD-5D/CMakeLists.txt
@@ -238,13 +238,16 @@ elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 elseif(UNRES_MD_FF STREQUAL "4P")
   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 -DFIVEDIAG -DLBFGS" )
+  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)
 
+if(UNRES_5D)
+ set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG -DLBFGS" )
+endif()
 
 #=========================================
 # System specific flags
@@ -301,16 +304,22 @@ 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_${UNRES_MD_FF}_HCD-5D_DFA.exe")
-  else(UNRES_DFA)
-   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
-  endif(UNRES_DFA)
+  set(UNRES_BIN "unresMD-mult_${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_${UNRES_MD_FF}_HCD-5D.exe")
+  set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
 endif(UNRES_WITH_MPI)  
 
 #=========================================

diff --git a/source/wham/src-HCD-5D/CMakeLists.txt b/source/wham/src-HCD-5D/CMakeLists.txt
index aa99003..cc91281 100644 (file)
--- a/source/wham/src-HCD-5D/CMakeLists.txt
+++ b/source/wham/src-HCD-5D/CMakeLists.txt
@@ -154,7 +154,7 @@ elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 elseif(UNRES_MD_FF STREQUAL "4P")
   set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DFIVEDIAG" )
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
 endif(UNRES_MD_FF STREQUAL "GAB")
 
 #=========================================
@@ -165,6 +165,10 @@ set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DWHAM")
 if(UNRES_DFA)
  set(CPPFLAGS "${CPPFLAGS} -DDFA")
 endif(UNRES_DFA)
+
+if(UNRES_5D)
+ set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG" )
+endif()
  
 
 #=========================================
@@ -215,11 +219,16 @@ set_property(SOURCE ${UNRES_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLA
 #========================================
 #  Setting binary name
 #========================================
+set(DFA "")
+set(HCD-5D "")
 if(UNRES_DFA)
- set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D_DFA.exe")
-else(UNRES_DFA)
- set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
-endif(UNRES_DFA)
+ set(DFA "_DFA")
+endif()
+if(UNRES_5D)
+ set(HCD-5D "_HCD-5D")
+endif()
+
+set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
 #=========================================
 # cinfo.f workaround for CMake
 #=========================================