Import fixed makefiles in cluster

Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda.pl:unres into prerelease-3.2.1

Conflicts:
	source/cluster/wham/src-M/Makefile-MPICH-gfortran
	source/cluster/wham/src-M/Makefile-MPICH-ifort

diff --git a/source/cluster/unres/src/CMakeLists.txt b/source/cluster/unres/src/CMakeLists.txt
index 389c3d1..b2e945e 100644 (file)
--- a/source/cluster/unres/src/CMakeLists.txt
+++ b/source/cluster/unres/src/CMakeLists.txt
@@ -89,5 +89,5 @@ set_property(TARGET UNRES_CLUSTER_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_
 #=========================================
 # Install Path
 #=========================================
-install(TARGETS UNRES_CLUSTER_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_CLUSTER_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
 

diff --git a/source/cluster/unres/src/Makefile_ifort b/source/cluster/unres/src/Makefile_ifort
index 19e93e8..f2ef39c 100644 (file)
--- a/source/cluster/unres/src/Makefile_ifort
+++ b/source/cluster/unres/src/Makefile_ifort
@@ -1,5 +1,4 @@
 BIN=/home/adam/UNRES/bin
-INSTALL_DIR = /usr/local/mpich-1.2.7p1-intel
 FC= ifort
 OPT = -O3 -ip -w 
 FFLAGS =  ${OPT} -I. 
@@ -27,7 +26,7 @@ unres_clust: $(objects)
        cc -o compinfo compinfo.c
        ./compinfo | true
        ${FC} -c cinfo.f
-       $(FC) ${OPT} ${objects} cinfo.o ${LIBS} -o ../../../../bin/cluster/unres_clust-ifort.exe
+       $(FC) ${OPT} ${objects} cinfo.o ${LIBS} -o ../../../../bin/cluster/cluster_unres_ifort.exe
 
 clean:
        /bin/rm *.o

diff --git a/source/cluster/unres/src/Makefile_pgi b/source/cluster/unres/src/Makefile_pgi
index a44eb2a..c3d2e5f 100644 (file)
--- a/source/cluster/unres/src/Makefile_pgi
+++ b/source/cluster/unres/src/Makefile_pgi
@@ -21,7 +21,7 @@ unres_clust: $(objects)
        cc -o compinfo compinfo.c
        ./compinfo | true
        ${FC} -c cinfo.f
-       $(FC) ${OPT} ${objects} cinfo.o ${LIBS} -o ${BIN}/unres_clust-pff90.exe
+       $(FC) ${OPT} ${objects} cinfo.o ${LIBS} -o ${BIN}/cluster_unres_pgf90.exe
 
 clean:
        /bin/rm *.o

diff --git a/source/cluster/wham/src-M/CMakeLists.txt b/source/cluster/wham/src-M/CMakeLists.txt
index 2ce99e2..a9c8e1f 100644 (file)
--- a/source/cluster/wham/src-M/CMakeLists.txt
+++ b/source/cluster/wham/src-M/CMakeLists.txt
@@ -91,6 +91,8 @@ if(UNRES_MD_FF STREQUAL "GAB" )
 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
    # set preprocesor flags   
    set(CPPFLAGS "PROCOR  -DSPLITELE -DSCCORPDB" )
+elseif(UNRES_MD_FF STREQUAL "4P")
+  set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 endif(UNRES_MD_FF STREQUAL "GAB")
 
 #=========================================
@@ -138,7 +140,7 @@ set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
 #========================================
 #  Setting binary name
 #========================================
-set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-M_${Fortran_COMPILER_NAME}.exe")
+set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 
 #=========================================
 # Set full unres CLUSTER sources
@@ -166,5 +168,5 @@ target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN xdrf )
 #=========================================
 # Install Path
 #=========================================
-install(TARGETS UNRES_CLUSTER_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_CLUSTER_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
 

diff --git a/source/cluster/wham/src-M/Makefile-MPICH-gfortran b/source/cluster/wham/src-M/Makefile-MPICH-gfortran
index 962fce0..46c8717 100644 (file)
--- a/source/cluster/wham/src-M/Makefile-MPICH-gfortran
+++ b/source/cluster/wham/src-M/Makefile-MPICH-gfortran
@@ -32,7 +32,7 @@ no_option:
 
 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
        -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-GAB: BIN = ../../../../bin/cluster/unres_clustMD-mult_gfort_MPICH_GAB.exe
+GAB: BIN = ../../../../bin/cluster/cluster_wham-mult_ifort_MPICH_GAB.exe
 GAB: ${object} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true
@@ -41,7 +41,7 @@ GAB: ${object} xdrf/libxdrf.a
 
 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
        -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-4P: BIN = ../../../../bin/cluster/unres_clustMD-mult_gfort_MPICH_4P.exe
+4P: BIN = ../../../../bin/cluster/cluster_wham-mult_ifort_MPICH_4P.exe
 4P: ${object} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true
@@ -50,7 +50,7 @@ GAB: ${object} xdrf/libxdrf.a
 
 E0LL2Y: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
        -DCLUST -DSPLITELE -DLANG0 
-E0LL2Y: BIN = ../../../../bin/cluster/unres_clustMD-mult_gfort_MPICH_E0LL2Y.exe
+E0LL2Y: BIN = ../../../../bin/cluster/cluster_wham-mult_ifort_MPICH_E0LL2Y.exe
 E0LL2Y: ${object} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true

diff --git a/source/cluster/wham/src-M/Makefile-MPICH-ifort b/source/cluster/wham/src-M/Makefile-MPICH-ifort
index 1c9a07a..71024b3 100644 (file)
--- a/source/cluster/wham/src-M/Makefile-MPICH-ifort
+++ b/source/cluster/wham/src-M/Makefile-MPICH-ifort
@@ -15,7 +15,7 @@ LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a
 .F.o:
        ${FC} ${FFLAGS} ${CPPFLAGS} ${FFLAGS} $*.F
 
-objects = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
+object = main_clust.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
        matmult.o readrtns.o pinorm.o rescode.o intcor.o timing.o misc.o \
        geomout.o readpdb.o read_coords.o parmread.o probabl.o fitsq.o hc.o  \
        track.o wrtclust.o srtclust.o noyes.o contact.o printmat.o \
@@ -29,8 +29,8 @@ no_option:
 
 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
        -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-GAB: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_GAB.exe
-GAB: ${objects} xdrf/libxdrf.a
+GAB: BIN = ../../../../bin/cluster/cluster_wham-mult_ifort_MPICH_GAB.exe
+GAB: ${object} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true
        ${FC} ${FFLAGS} cinfo.f
@@ -38,8 +38,8 @@ GAB: ${objects} xdrf/libxdrf.a
 
 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
        -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-4P: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_4P.exe
-4P: ${objects} xdrf/libxdrf.a
+4P: BIN = ../../../../bin/cluster/cluster_wham-mult_ifort_MPICH_4P.exe
+4P: ${object} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true
        ${FC} ${FFLAGS} cinfo.f
@@ -47,8 +47,8 @@ GAB: ${objects} xdrf/libxdrf.a
 
 E0LL2Y: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
        -DCLUST -DSPLITELE -DLANG0 
-E0LL2Y: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_E0LL2Y.exe
-E0LL2Y: ${objects} xdrf/libxdrf.a
+E0LL2Y: BIN = ../../../../bin/cluster/cluster_wham-mult_ifort_MPICH_E0LL2Y.exe
+E0LL2Y: ${object} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true
        ${FC} ${FFLAGS} cinfo.f

diff --git a/source/cluster/wham/src/CMakeLists.txt b/source/cluster/wham/src/CMakeLists.txt
index 2436260..9bf570e 100644 (file)
--- a/source/cluster/wham/src/CMakeLists.txt
+++ b/source/cluster/wham/src/CMakeLists.txt
@@ -92,6 +92,8 @@ if(UNRES_MD_FF STREQUAL "GAB" )
 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
    # set preprocesor flags   
    set(CPPFLAGS "PROCOR  -DSPLITELE -DSCCORPDB" )
+elseif(UNRES_MD_FF STREQUAL "4P")
+  set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 endif(UNRES_MD_FF STREQUAL "GAB")
 
 #=========================================
@@ -138,7 +140,7 @@ set_property(SOURCE ${UNRES_CLUSTER_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${
 #========================================
 #  Setting binary name
 #========================================
-set(UNRES_CLUSTER_WHAM_BIN "cluster_wham_${Fortran_COMPILER_NAME}.exe")
+set(UNRES_CLUSTER_WHAM_BIN "cluster_wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 
 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )  
 
@@ -167,6 +169,6 @@ target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf )
 #=========================================
 # Install Path
 #=========================================
-install(TARGETS UNRES_CLUSTER_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_CLUSTER_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
 
 

diff --git a/source/cluster/wham/src/Makefile-MPICH-gfortran b/source/cluster/wham/src/Makefile-MPICH-gfortran
index 65249b6..df700a9 100644 (file)
--- a/source/cluster/wham/src/Makefile-MPICH-gfortran
+++ b/source/cluster/wham/src/Makefile-MPICH-gfortran
@@ -32,7 +32,7 @@ no_option:
 
 GAB: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
        -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-GAB: BIN = ../../../../bin/cluster/unres_clustMD_gfort_MPICH_GAB.exe
+GAB: BIN = ../../../../bin/cluster/cluster_wham_gfort_MPICH_GAB.exe
 GAB: ${object} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true
@@ -41,7 +41,7 @@ GAB: ${object} xdrf/libxdrf.a
 
 4P: CPPFLAGS = -DLINUX -DG77 -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
        -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-4P: BIN = ../../../../bin/cluster/unres_clustMD_gfort_MPICH_4P.exe
+4P: BIN = ../../../../bin/cluster/cluster_wham_gfort_MPICH_4P.exe
 4P: ${object} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true
@@ -50,7 +50,7 @@ GAB: ${object} xdrf/libxdrf.a
 
 E0LL2Y: CPPFLAGS = -DLINUX -DG77 -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
        -DCLUST -DSPLITELE -DLANG0 
-E0LL2Y: BIN = ../../../../bin/cluster/unres_clustMD_gfort_MPICH_E0LL2Y.exe
+E0LL2Y: BIN = ../../../../bin/cluster/cluster_wham_gfort_MPICH_E0LL2Y.exe
 E0LL2Y: ${object} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true

diff --git a/source/cluster/wham/src/Makefile-MPICH-ifort b/source/cluster/wham/src/Makefile-MPICH-ifort
index c688216..6d84dc6 100644 (file)
--- a/source/cluster/wham/src/Makefile-MPICH-ifort
+++ b/source/cluster/wham/src/Makefile-MPICH-ifort
@@ -29,7 +29,7 @@ no_option:
 
 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
        -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-GAB: BIN = ../../../../bin/cluster/unres_clustMD_ifort_MPICH_GAB.exe
+GAB: BIN = ../../../../bin/cluster/cluster_wham_ifort_MPICH_GAB.exe
 GAB: ${object} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true
@@ -38,7 +38,7 @@ GAB: ${object} xdrf/libxdrf.a
 
 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
        -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-4P: BIN = ../../../../bin/cluster/unres_clustMD_ifort_MPICH_4P.exe
+4P: BIN = ../../../../bin/cluster/cluster_wham_ifort_MPICH_4P.exe
 4P: ${object} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true
@@ -47,7 +47,7 @@ GAB: ${object} xdrf/libxdrf.a
 
 E0LL2Y: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
        -DCLUST -DSPLITELE -DLANG0 
-E0LL2Y: BIN = ../../../../bin/cluster/unres_clustMD_ifort_MPICH_E0LL2Y.exe
+E0LL2Y: BIN = ../../../../bin/cluster/cluster_wham_ifort_MPICH_E0LL2Y.exe
 E0LL2Y: ${object} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true

diff --git a/source/unres/src_CSA/CMakeLists.txt b/source/unres/src_CSA/CMakeLists.txt
index b297d98..340fd7c 100644 (file)
--- a/source/unres/src_CSA/CMakeLists.txt
+++ b/source/unres/src_CSA/CMakeLists.txt
@@ -149,6 +149,10 @@ elseif(UNRES_CSA_FF STREQUAL "3P")
   set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 elseif(UNRES_CSA_FF STREQUAL "4P")
   set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
+elseif(UNRES_CSA_FF STREQUAL "GAB" )
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+elseif(UNRES_CSA_FF STREQUAL "E0LL2Y" )
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
 endif(UNRES_CSA_FF STREQUAL "CASP3")
 
 #=========================================
@@ -192,7 +196,7 @@ set_property(SOURCE ${UNRES_CSA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS}
 #========================================
 #  Setting binary name
 #========================================
-set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_${UNRES_CSA_FF}.exe")
+set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_MPI_${UNRES_CSA_FF}.exe")
 
 #=========================================
 # cinfo.f workaround for CMake
@@ -250,7 +254,7 @@ target_link_libraries( UNRES_BIN-CSA ${MPI_Fortran_LIBRARIES} )
 #=========================================
 # Install Path
 #=========================================
-install(TARGETS UNRES_BIN-CSA DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_BIN-CSA DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/CSA)
 
 
 #=========================================

diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt
index ecd2b5a..a98b86f 100644 (file)
--- a/source/unres/src_MD-M/CMakeLists.txt
+++ b/source/unres/src_MD-M/CMakeLists.txt
@@ -200,6 +200,8 @@ if(UNRES_MD_FF STREQUAL "GAB" )
 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
   # set preprocesor flags   
   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+elseif(UNRES_MD_FF STREQUAL "4P")
+  set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 endif(UNRES_MD_FF STREQUAL "GAB")
 
 
@@ -256,10 +258,10 @@ set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
 #========================================
 if(UNRES_WITH_MPI) 
   # binary with mpi
-  set(UNRES_BIN "unresMD-M_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
+  set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 else(UNRES_WITH_MPI)
   # binary without mpi
-  set(UNRES_BIN "unresMD-M_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
+  set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
 endif(UNRES_WITH_MPI)  
 
 #=========================================
@@ -321,7 +323,7 @@ target_link_libraries( UNRES_BIN-MD-M xdrf )
 #=========================================
 # Install Path
 #=========================================
-install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
 
 #=========================================
 # TESTS 

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index c210fdc..29d0fe1 100644 (file)
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -174,6 +174,8 @@ if(UNRES_MD_FF STREQUAL "GAB" )
 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
   # set preprocesor flags   
   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+elseif(UNRES_MD_FF STREQUAL "4P")
+  set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 endif(UNRES_MD_FF STREQUAL "GAB")
 
 #=========================================
@@ -223,7 +225,7 @@ set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS}
 #========================================
 if(UNRES_WITH_MPI) 
   # binary with mpi
-  set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
+  set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 else(UNRES_WITH_MPI)
   # binary without mpi
   set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
@@ -290,7 +292,7 @@ target_link_libraries( UNRES_BIN-MD xdrf )
 #=========================================
 # Install Path
 #=========================================
-install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}) 
+install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD) 
 
 #=========================================
 # TESTS 

diff --git a/source/unres/src_MIN/CMakeLists.txt b/source/unres/src_MIN/CMakeLists.txt
index d8eb8de..6138673 100644 (file)
--- a/source/unres/src_MIN/CMakeLists.txt
+++ b/source/unres/src_MIN/CMakeLists.txt
@@ -166,7 +166,7 @@ set_property(SOURCE ${UNRES_MIN_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS}
 #========================================
 #  Setting binary name
 #========================================
-set(UNRES_BIN "unres_min_${Fortran_COMPILER_NAME}.exe")
+set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MIN_single_${UNRES_MD_FF}.exe")
 
 #========================================
 #  cinfo.f workaround for Cmake
@@ -220,5 +220,5 @@ set_property(TARGET UNRES_MIN_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINA
 #=========================================
 # Install Path
 #=========================================
-install(TARGETS UNRES_MIN_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_MIN_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MINIM)
 

diff --git a/source/wham/src-M/CMakeLists.txt b/source/wham/src-M/CMakeLists.txt
index afa0f19..49dd0fb 100644 (file)
--- a/source/wham/src-M/CMakeLists.txt
+++ b/source/wham/src-M/CMakeLists.txt
@@ -126,6 +126,8 @@ if(UNRES_MD_FF STREQUAL "GAB" )
 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
   # set preprocesor flags   
   set(CPPFLAGS "PROCOR  -DSPLITELE -DSCCORPDB" )
+elseif(UNRES_MD_FF STREQUAL "4P")
+  set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 endif(UNRES_MD_FF STREQUAL "GAB")
 
 #=========================================
@@ -176,7 +178,7 @@ set_property(SOURCE ${UNRES_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLA
 #========================================
 #  Setting binary name
 #========================================
-set(UNRES_WHAM_M_BIN "wham_M_${Fortran_COMPILER_NAME}.exe")
+set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 
 #=========================================
 # cinfo.f workaround for CMake
@@ -235,7 +237,7 @@ target_link_libraries( UNRES_WHAM_M_BIN xdrf )
 #=========================================
 # Install Path
 #=========================================
-install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
 
 
 #=========================================

diff --git a/source/wham/src/CMakeLists.txt b/source/wham/src/CMakeLists.txt
index e7f990e..6bfb1c2 100644 (file)
--- a/source/wham/src/CMakeLists.txt
+++ b/source/wham/src/CMakeLists.txt
@@ -125,6 +125,8 @@ if(UNRES_MD_FF STREQUAL "GAB" )
 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
   # set preprocesor flags   
   set(CPPFLAGS "PROCOR  -DSPLITELE -DSCCORPDB" )
+elseif(UNRES_MD_FF STREQUAL "4P")
+  set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 endif(UNRES_MD_FF STREQUAL "GAB")
 
 
@@ -177,7 +179,7 @@ set_property(SOURCE ${UNRES_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS
 #========================================
 #  Setting binary name
 #========================================
-set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}.exe")
+set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 
 #=========================================
 # cinfo.f workaround for CMake
@@ -235,7 +237,7 @@ target_link_libraries( UNRES_WHAM_BIN xdrf )
 #=========================================
 # Install Path
 #=========================================
-install(TARGETS UNRES_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
 
 
 #=========================================

diff --git a/source/xdrfpdb/src-M/CMakeLists.txt b/source/xdrfpdb/src-M/CMakeLists.txt
index fcab021..03809e6 100644 (file)
--- a/source/xdrfpdb/src-M/CMakeLists.txt
+++ b/source/xdrfpdb/src-M/CMakeLists.txt
@@ -61,18 +61,18 @@ set_property(SOURCE ${UNRES_XDRF_PP_SRC-M} PROPERTY COMPILE_DEFINITIONS ${CPPFLA
 #=========================================
 add_executable(UNRES_XDRF2PDB_BIN-M   ${UNRES_XDRF_XDRF2PDB_SRC-M} )
 target_link_libraries(UNRES_XDRF2PDB_BIN-M xdrf )
-set_target_properties(UNRES_XDRF2PDB_BIN-M PROPERTIES OUTPUT_NAME xdrf-M2pdb )
+set_target_properties(UNRES_XDRF2PDB_BIN-M PROPERTIES OUTPUT_NAME xdrf2pdb-mult )
 set_property(TARGET UNRES_XDRF2PDB_BIN-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 
 add_executable(UNRES_XDRF2PDBM_BIN-M ${UNRES_XDRF_XDRF2PDB-M_SRC-M} )
 target_link_libraries( UNRES_XDRF2PDBM_BIN-M xdrf )
-set_target_properties(UNRES_XDRF2PDBM_BIN-M PROPERTIES OUTPUT_NAME xdrf-M2pdb-m )
+set_target_properties(UNRES_XDRF2PDBM_BIN-M PROPERTIES OUTPUT_NAME xdrf2pdb-m-mult )
 set_property(TARGET UNRES_XDRF2PDBM_BIN-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 
 
 #=========================================
 # Install Path
 #=========================================
-install(TARGETS UNRES_XDRF2PDB_BIN-M DESTINATION ${CMAKE_INSTALL_PREFIX})
-install(TARGETS UNRES_XDRF2PDBM_BIN-M DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_XDRF2PDB_BIN-M DESTINATION ${CMAKE_INSTALL_PREFIX}/xdrfpdb)
+install(TARGETS UNRES_XDRF2PDBM_BIN-M DESTINATION ${CMAKE_INSTALL_PREFIX}/xdrfpdb)
 

diff --git a/source/xdrfpdb/src/CMakeLists.txt b/source/xdrfpdb/src/CMakeLists.txt
index b4195e5..3935bc9 100644 (file)
--- a/source/xdrfpdb/src/CMakeLists.txt
+++ b/source/xdrfpdb/src/CMakeLists.txt
@@ -93,10 +93,10 @@ target_link_libraries( xdrf2ang xdrf )
 #=========================================
 # Install Path
 #=========================================
-install(TARGETS xdrf2pdb DESTINATION ${CMAKE_INSTALL_PREFIX})
-install(TARGETS xdrf2pdb-m DESTINATION ${CMAKE_INSTALL_PREFIX})
-install(TARGETS xdrf2x DESTINATION ${CMAKE_INSTALL_PREFIX})
-install(TARGETS xdrf2ang DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS xdrf2pdb       DESTINATION ${CMAKE_INSTALL_PREFIX}/xdrfpdb)
+install(TARGETS xdrf2pdb-m     DESTINATION ${CMAKE_INSTALL_PREFIX}/xdrfpdb)
+install(TARGETS xdrf2x         DESTINATION ${CMAKE_INSTALL_PREFIX}/xdrfpdb)
+install(TARGETS xdrf2ang       DESTINATION ${CMAKE_INSTALL_PREFIX}/xdrfpdb)
 
 
 #=========================================