From: Dawid Jagiela Date: Wed, 5 Nov 2014 22:44:32 +0000 (+0100) Subject: Merge branch 'prerelease-3.2.1' into devel X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=0574a4aadafa8a9357deb13d698ac66931fc06ff Merge branch 'prerelease-3.2.1' into devel Conflicts: .gitignore CMakeLists.txt source/cluster/wham/src/COMMON.SCCOR source/maxlik/src_CSA/CMakeLists.txt source/unres/src_CSA_DiL/CMakeLists.txt source/unres/src_MD-M/CMakeLists.txt source/unres/src_MD-M/Makefile source/unres/src_MD-M/energy_p_new_barrier.F source/unres/src_MD-M/ssMD.F source/unres/src_MD/CMakeLists.txt source/unres/src_MIN/CMakeLists.txt source/wham/src/DIMENSIONS.FREE source/xdrfpdb/src/CMakeLists.txt --- 0574a4aadafa8a9357deb13d698ac66931fc06ff diff --cc source/maxlik/src_CSA/CMakeLists.txt index 82884df,e80d110..a990836 --- a/source/maxlik/src_CSA/CMakeLists.txt +++ b/source/maxlik/src_CSA/CMakeLists.txt @@@ -52,9 -52,10 +52,11 @@@ set(MAXLIK_SRCS ${MAXLIK_SRC0} #========================================= add_executable(MAXLIK ${MAXLIK_SRCS} ) set_target_properties(MAXLIK PROPERTIES OUTPUT_NAME ${MAXLIK_BIN}) + set_property(TARGET MAXLIK PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin ) #========================================= -# Install Path +# Install maxlik binary (used by "make install") #========================================= + install(TARGETS MAXLIK DESTINATION ${CMAKE_INSTALL_PREFIX}) +install(TARGETS MAXLIK RUNTIME DESTINATION unrespack/bin) diff --cc source/unres/src_MD-M/energy_p_new_barrier.F index 5ad53f1,91046c3..0ba8f26 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@@ -4081,12 -4043,12 +4081,18 @@@ cmc if (ii.gt.nres .and. itype(i C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds if (.not.dyn_ss .and. i.le.nss) then C 15/02/13 CC dynamic SSbond - additional check ++<<<<<<< HEAD + if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and. + & iabs(itype(jjj)).eq.1) then ++======= + if (ii.gt.nres + & .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then ++>>>>>>> prerelease-3.2.1 call ssbond_ene(iii,jjj,eij) ehpb=ehpb+2*eij + endif cd write (iout,*) "eij",eij + endif else C Calculate the distance between the two points and its difference from the C target distance. diff --cc source/unres/src_MD/CMakeLists.txt index 1c4a879,ea7776c..0cec201 --- a/source/unres/src_MD/CMakeLists.txt +++ b/source/unres/src_MD/CMakeLists.txt @@@ -350,10 -322,10 +340,10 @@@ FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ export POT=GB export PREFIX=ala10 #----------------------------------------------------------------------------- - UNRES_BIN=./${UNRES_BIN} + UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN} #----------------------------------------------------------------------------- DD=${CMAKE_SOURCE_DIR}/PARAM -export BONDPAR=$DD/bond.parm +export BONDPAR=$DD/${UNRES_BONDPAR} export THETPAR=$DD/thetaml.5parm export ROTPAR=$DD/scgauss.parm export TORPAR=$DD/torsion_631Gdp.parm diff --cc source/unres/src_MD/COMMON.SCCOR index 154de36,8de6d3c..7952bd1 --- a/source/unres/src_MD/COMMON.SCCOR +++ b/source/unres/src_MD/COMMON.SCCOR @@@ -2,14 -2,10 +2,14 @@@ cc Parameters of the SCCOR ter double precision v1sccor,v2sccor,vlor1sccor, & vlor2sccor,vlor3sccor,gloc_sc, & dcostau,dsintau,dtauangle,dcosomicron, - & domicron + & domicron,v0sccor integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor - common/sccor/v1sccor(maxterm_sccor,3,20,20), - & v2sccor(maxterm_sccor,3,20,20), + common/sccor/v1sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp), + & v2sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp), + & v0sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp), + & nterm_sccor(-ntyp:ntyp,-ntyp:ntyp),isccortyp(-ntyp:ntyp), + & nsccortyp, + & nlor_sccor(-ntyp:ntyp,-ntyp:ntyp), & vlor1sccor(maxterm_sccor,20,20), & vlor2sccor(maxterm_sccor,20,20), & vlor3sccor(maxterm_sccor,20,20),gloc_sc(3,0:maxres2,10), diff --cc source/wham/src/CMakeLists.txt index e1c1c1c,e7f990e..d441588 --- a/source/wham/src/CMakeLists.txt +++ b/source/wham/src/CMakeLists.txt @@@ -94,9 -94,11 +94,11 @@@ set(UNRES_WHAM_PP_SR # Set comipiler flags for different sourcefiles #================================================ if (Fortran_COMPILER_NAME STREQUAL "ifort") - set(FFLAGS0 "-mcmodel=medium -g -CB -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) + set(FFLAGS0 "-mcmodel=large -g -CB -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") set(FFLAGS0 "-std=legacy -g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) + else () + set(FFLAGS0 "-g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) endif (Fortran_COMPILER_NAME STREQUAL "ifort") diff --cc source/xdrfpdb/src/CMakeLists.txt index ac5142d,b4195e5..ba946f4 --- a/source/xdrfpdb/src/CMakeLists.txt +++ b/source/xdrfpdb/src/CMakeLists.txt @@@ -71,9 -71,10 +71,10 @@@ set_property(SOURCE ${UNRES_XDRF_PP_SRC #========================================= -# Build the binaries +# Build the binaries (used by "make") #========================================= add_executable(xdrf2pdb ${UNRES_XDRF_XDRF2PDB_SRC} ) + set_property(TARGET xdrf2pdb PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin ) target_link_libraries( xdrf2pdb xdrf ) add_executable(xdrf2pdb-m ${UNRES_XDRF_XDRF2PDB-M_SRC} ) @@@ -87,15 -91,16 +91,16 @@@ target_link_libraries( xdrf2ang xdrf #========================================= - # INSTALL (used by "make install") + # Install Path #========================================= - install(TARGETS xdrf2pdb RUNTIME DESTINATION unrespack/bin) - install(TARGETS xdrf2pdb-m RUNTIME DESTINATION unrespack/bin) - install(TARGETS xdrf2x RUNTIME DESTINATION unrespack/bin) - install(TARGETS xdrf2ang RUNTIME DESTINATION unrespack/bin) -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}) ++install(TARGETS xdrf2pdb-m DESTINATION ${CMAKE_INSTALL_PREFIX}) ++install(TARGETS xdrf2x DESTINATION ${CMAKE_INSTALL_PREFIX}) ++install(TARGETS xdrf2ang DESTINATION ${CMAKE_INSTALL_PREFIX}) + #========================================= - # TESTS (used by "ctest") + # TESTS #=========================================