BUG FIX in arcos.f

diff --git a/source/cluster/wham/src-M/arcos.f b/source/cluster/wham/src-M/arcos.f
index 052a1e4..698f704 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=0.5D0*(PI-DSIGN(X,1.0D0)*PI)
       RETURN
     1 ARCOS=DACOS(X)
       RETURN

diff --git a/source/wham/src-M/arcos.f b/source/wham/src-M/arcos.f
index 69810ea..afc6724 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=0.5D0*(PI-DSIGN(1.0D0,X)*PI)
       RETURN
     1 ARCOS=DACOS(X)
       RETURN

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index 2b99394..6c4d182 100644 (file)
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -3040,7 +3040,7 @@ C end of changes suggested by Ana
 C     &    .or. itype(i+5).eq.ntyp1
 C     &    .or. itype(i).eq.ntyp1
 C     &    .or. itype(i-1).eq.ntyp1
-     &    ) goto 178
+     &    ) goto 179
 
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
 C
@@ -3169,6 +3169,7 @@ C Cartesian derivatives
 
         enddo
         endif
+  179 continue
       else if (j.eq.i+3 .and. itype(i+2).ne.ntyp1) then
       if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
 C changes suggested by Ana to avoid out of bounds