From bbeeae96ba3edb7acbb8e7e41c0e1cb8a969e025 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Thu, 4 Feb 2016 14:54:59 +0100 Subject: [PATCH] BUG FIX in arcos.f --- source/cluster/wham/src-M/arcos.f | 2 +- source/wham/src-M/arcos.f | 2 +- source/wham/src-M/energy_p_new.F | 3 ++- 3 files changed, 4 insertions(+), 3 deletions(-) diff --git a/source/cluster/wham/src-M/arcos.f b/source/cluster/wham/src-M/arcos.f index 052a1e4..698f704 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=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 --- 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 --- 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 -- 1.7.9.5