From: Cezary Czaplewski Date: Mon, 25 Sep 2017 08:34:06 +0000 (+0200) Subject: Merge branch 'prerelease-3.2.1' X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=65c7c448c98f2860c26765203ee15798231865cf;hp=b009c0d2776fae7fc882e7a93508998fa61a34cc;p=unres.git Merge branch 'prerelease-3.2.1' Conflicts: bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe bin/wham/wham-mult_ifort_MPICH-GAB.exe source/cluster/unres/src/arcos.f source/cluster/wham/src-M/arcos.f source/cluster/wham/src/arcos.f source/wham/src-M/arcos.f source/wham/src/arcos.f source/xdrfpdb/src-M/arcos.f source/xdrfpdb/src/arcos.f --- diff --git a/CMakeLists.txt b/CMakeLists.txt index 2ee17e3..ce545e5 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -7,7 +7,7 @@ project(UNRESPACK Fortran C) set(UNRES_MAJOR 3) set(UNRES_MINOR 2) -set(UNRES_PATCH 1) +set(UNRES_PATCH 2) set(UNRES_VERSION ${UNRES_MAJOR}.${UNRES_MINOR}.${UNRES_PATCH}) #====================================== @@ -116,7 +116,7 @@ set(CMAKE_INSTALL_PREFIX "${CMAKE_SOURCE_DIR}/bin" CACHE PATH "Binary install di # Set force field if (NOT UNRES_FF) - set(UNRES_MD_FF "GAB" CACHE STRING "Choose the force field, options are: GAB E0LL2Y" ) + set(UNRES_MD_FF "E0LL2Y" CACHE STRING "Choose the force field, options are: GAB E0LL2Y" ) set_property(CACHE UNRES_MD_FF PROPERTY STRINGS "GAB" "E0LL2Y") endif (NOT UNRES_FF) diff --git a/bin/unres/MD/unres_E0LL2Y.csh b/bin/unres/MD/unres_E0LL2Y.csh index 386c7bc..e61924f 100755 --- a/bin/unres/MD/unres_E0LL2Y.csh +++ b/bin/unres/MD/unres_E0LL2Y.csh @@ -4,7 +4,7 @@ setenv POT GB setenv PREFIX 1DKZ-ber-MREMD setenv OUT1FILE NO #----------------------------------------------------------------------------- -setenv UNRES_BIN unres_ifort_MPICH_E0LL2Y.exe +setenv UNRES_BIN unresMD_ifort_MPI_E0LL2Y.exe #----------------------------------------------------------------------------- setenv DD /users/adam/UNRES/PARAM setenv BONDPAR $DD/bond.parm diff --git a/bin/xdrfpdb/xdrf2ang b/bin/xdrfpdb/xdrf2ang new file mode 100755 index 0000000..0c29174 Binary files /dev/null and b/bin/xdrfpdb/xdrf2ang differ diff --git a/bin/xdrfpdb/xdrf2pdb b/bin/xdrfpdb/xdrf2pdb index 8b2f50a..677aacd 100755 Binary files a/bin/xdrfpdb/xdrf2pdb and b/bin/xdrfpdb/xdrf2pdb differ diff --git a/bin/xdrfpdb/xdrf2pdb-m b/bin/xdrfpdb/xdrf2pdb-m index cc1b0db..1311651 100755 Binary files a/bin/xdrfpdb/xdrf2pdb-m and b/bin/xdrfpdb/xdrf2pdb-m differ diff --git a/bin/xdrfpdb/xdrf2pdb-m-mult b/bin/xdrfpdb/xdrf2pdb-m-mult index e437918..7264403 100755 Binary files a/bin/xdrfpdb/xdrf2pdb-m-mult and b/bin/xdrfpdb/xdrf2pdb-m-mult differ diff --git a/bin/xdrfpdb/xdrf2pdb-mult b/bin/xdrfpdb/xdrf2pdb-mult index 3f1f130..5959882 100755 Binary files a/bin/xdrfpdb/xdrf2pdb-mult and b/bin/xdrfpdb/xdrf2pdb-mult differ diff --git a/bin/xdrfpdb/xdrf2pdb1 b/bin/xdrfpdb/xdrf2pdb1 deleted file mode 100755 index e67b02d..0000000 Binary files a/bin/xdrfpdb/xdrf2pdb1 and /dev/null differ diff --git a/bin/xdrfpdb/xdrf2pdb1-mult b/bin/xdrfpdb/xdrf2pdb1-mult deleted file mode 100755 index b2f6da6..0000000 Binary files a/bin/xdrfpdb/xdrf2pdb1-mult and /dev/null differ diff --git a/bin/xdrfpdb/xdrf2x b/bin/xdrfpdb/xdrf2x new file mode 100755 index 0000000..d92eb34 Binary files /dev/null and b/bin/xdrfpdb/xdrf2x differ diff --git a/source/cluster/unres/src/arcos.f b/source/cluster/unres/src/arcos.f index 698f704..f054118 100644 --- a/source/cluster/unres/src/arcos.f +++ b/source/cluster/unres/src/arcos.f @@ -2,7 +2,7 @@ implicit real*8 (a-h,o-z) include 'COMMON.GEO' IF (DABS(X).LT.1.0D0) GOTO 1 - ARCOS=0.5D0*(PI-DSIGN(X,1.0D0)*PI) + ARCOS=PIPOL*(1.0d0-DSIGN(1.0D0,X)) RETURN 1 ARCOS=DACOS(X) RETURN diff --git a/source/cluster/wham/src-M/arcos.f b/source/cluster/wham/src-M/arcos.f index 698f704..f054118 100644 --- a/source/cluster/wham/src-M/arcos.f +++ b/source/cluster/wham/src-M/arcos.f @@ -2,7 +2,7 @@ implicit real*8 (a-h,o-z) include 'COMMON.GEO' IF (DABS(X).LT.1.0D0) GOTO 1 - ARCOS=0.5D0*(PI-DSIGN(X,1.0D0)*PI) + ARCOS=PIPOL*(1.0d0-DSIGN(1.0D0,X)) RETURN 1 ARCOS=DACOS(X) RETURN diff --git a/source/cluster/wham/src/arcos.f b/source/cluster/wham/src/arcos.f index 698f704..f054118 100644 --- a/source/cluster/wham/src/arcos.f +++ b/source/cluster/wham/src/arcos.f @@ -2,7 +2,7 @@ implicit real*8 (a-h,o-z) include 'COMMON.GEO' IF (DABS(X).LT.1.0D0) GOTO 1 - ARCOS=0.5D0*(PI-DSIGN(X,1.0D0)*PI) + ARCOS=PIPOL*(1.0d0-DSIGN(1.0D0,X)) RETURN 1 ARCOS=DACOS(X) RETURN diff --git a/source/wham/src-M/arcos.f b/source/wham/src-M/arcos.f index afc6724..f054118 100644 --- a/source/wham/src-M/arcos.f +++ b/source/wham/src-M/arcos.f @@ -2,7 +2,7 @@ implicit real*8 (a-h,o-z) include 'COMMON.GEO' IF (DABS(X).LT.1.0D0) GOTO 1 - ARCOS=0.5D0*(PI-DSIGN(1.0D0,X)*PI) + ARCOS=PIPOL*(1.0d0-DSIGN(1.0D0,X)) RETURN 1 ARCOS=DACOS(X) RETURN diff --git a/source/wham/src/arcos.f b/source/wham/src/arcos.f index afc6724..f054118 100644 --- a/source/wham/src/arcos.f +++ b/source/wham/src/arcos.f @@ -2,7 +2,7 @@ implicit real*8 (a-h,o-z) include 'COMMON.GEO' IF (DABS(X).LT.1.0D0) GOTO 1 - ARCOS=0.5D0*(PI-DSIGN(1.0D0,X)*PI) + ARCOS=PIPOL*(1.0d0-DSIGN(1.0D0,X)) RETURN 1 ARCOS=DACOS(X) RETURN diff --git a/source/xdrfpdb/src-M/arcos.f b/source/xdrfpdb/src-M/arcos.f index afc6724..f054118 100644 --- a/source/xdrfpdb/src-M/arcos.f +++ b/source/xdrfpdb/src-M/arcos.f @@ -2,7 +2,7 @@ implicit real*8 (a-h,o-z) include 'COMMON.GEO' IF (DABS(X).LT.1.0D0) GOTO 1 - ARCOS=0.5D0*(PI-DSIGN(1.0D0,X)*PI) + ARCOS=PIPOL*(1.0d0-DSIGN(1.0D0,X)) RETURN 1 ARCOS=DACOS(X) RETURN diff --git a/source/xdrfpdb/src/arcos.f b/source/xdrfpdb/src/arcos.f index afc6724..f054118 100644 --- a/source/xdrfpdb/src/arcos.f +++ b/source/xdrfpdb/src/arcos.f @@ -2,7 +2,7 @@ implicit real*8 (a-h,o-z) include 'COMMON.GEO' IF (DABS(X).LT.1.0D0) GOTO 1 - ARCOS=0.5D0*(PI-DSIGN(1.0D0,X)*PI) + ARCOS=PIPOL*(1.0d0-DSIGN(1.0D0,X)) RETURN 1 ARCOS=DACOS(X) RETURN