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 (file)
--- 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 (executable)
--- 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 (executable)
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 (executable)
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 (executable)
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 (executable)
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 (executable)
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 (executable)
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 (executable)
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 (executable)
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 (file)
--- 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 (file)
--- 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 (file)
--- 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 (file)
--- 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 (file)
--- 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 (file)
--- 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 (file)
--- 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