From 048c372bb0410b9bd2fa626f947866b0a07d20f8 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Wed, 4 Mar 2015 22:05:57 +0100 Subject: [PATCH] correction in multichain --- CMakeLists.txt | 2 +- source/unres/src_MD-M/CMakeLists.txt | 4 ++-- source/unres/src_MD-M/energy_p_new_barrier.F | 2 ++ source/unres/src_MD-M/unres.F | 4 ---- 4 files changed, 5 insertions(+), 7 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 89bd8ef..bb178aa 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -212,6 +212,6 @@ else() add_subdirectory(source/cluster/unres/src) add_subdirectory(source/xdrfpdb/src) add_subdirectory(source/xdrfpdb/src-M) - add_subdirectory(source/maxlik/src_CSA) +# add_subdirectory(source/maxlik/src_CSA) endif(UNRES_NA_MMCE) diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt index de40196..6b1b37e 100644 --- a/source/unres/src_MD-M/CMakeLists.txt +++ b/source/unres/src_MD-M/CMakeLists.txt @@ -192,14 +192,14 @@ 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 -DSCCORPDB -DNEWCORR" ) + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) #========================================= # Settings for E0LL2Y force field #========================================= elseif(UNRES_MD_FF STREQUAL "E0LL2Y") # set preprocesor flags - set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB -DNEWCORR" ) + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" ) endif(UNRES_MD_FF STREQUAL "GAB") diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F index 8c0706c..e97e78f 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -1663,6 +1663,7 @@ C Calculate the radial part of the gradient gg(3)=zj*fac C Calculate angular part of the gradient. call sc_grad + endif ! sss ENDIF ! dyn_ss enddo ! j enddo ! iint @@ -4922,6 +4923,7 @@ cgrad enddo ghpbc(k,iii)=ghpbc(k,iii)-ggg(k) enddo endif + endif enddo ehpb=0.5D0*ehpb return diff --git a/source/unres/src_MD-M/unres.F b/source/unres/src_MD-M/unres.F index 4903ec0..0aa6efd 100644 --- a/source/unres/src_MD-M/unres.F +++ b/source/unres/src_MD-M/unres.F @@ -196,7 +196,6 @@ c--------------------------------------------------------------------------- double precision energy(0:n_ene) double precision energy_long(0:n_ene),energy_short(0:n_ene) double precision varia(maxvar) -<<<<<<< HEAD if (indpdb.eq.0) call chainbuild time00=MPI_Wtime() print *,'dc',c(1,1) @@ -205,14 +204,11 @@ c--------------------------------------------------------------------------- dc(2,0)=c(2,1) dc(3,0)=c(3,1) endif -======= - if (indpdb.eq.0) call chainbuild #ifdef MPI time00=MPI_Wtime() #else time00=tcpu() #endif ->>>>>>> f5379d3246c4bd95e946c4d35d4a1c13e329c4cb call chainbuild_cart print *,'dc',dc(1,0),dc(2,0),dc(3,0) if (split_ene) then -- 1.7.9.5