correction to the last commit - cleaning of homo restraints

diff --git a/source/cluster/wham/src-M/readrtns.F b/source/cluster/wham/src-M/readrtns.F
index 8895326..2573b96 100644 (file)
--- a/source/cluster/wham/src-M/readrtns.F
+++ b/source/cluster/wham/src-M/readrtns.F
@@ -1347,8 +1347,13 @@ c
             liiflag=.false.
             iistart=ii
           endif
-          if (ii_in_use(ii).ne.0.and..not.liiflag) then
-             iishift=ii-iistart
+          if (ii_in_use(ii).ne.0.and..not.liiflag.or.
+     &                   .not.liiflag.and.ii.eq.lim_odl) then
+             if (ii.eq.lim_odl) then
+              iishift=ii-iistart+1
+             else
+              iishift=ii-iistart
+             endif
              liiflag=.true.
              do ki=iistart,lim_odl-iishift
               ires_homo(ki)=ires_homo(ki+iishift)

diff --git a/source/cluster/wham/src/readrtns.F b/source/cluster/wham/src/readrtns.F
index 983a691..4051df0 100644 (file)
--- a/source/cluster/wham/src/readrtns.F
+++ b/source/cluster/wham/src/readrtns.F
@@ -1291,8 +1291,13 @@ c
             liiflag=.false.
             iistart=ii
           endif
-          if (ii_in_use(ii).ne.0.and..not.liiflag) then
-             iishift=ii-iistart
+          if (ii_in_use(ii).ne.0.and..not.liiflag.or.
+     &                   .not.liiflag.and.ii.eq.lim_odl) then
+             if (ii.eq.lim_odl) then
+              iishift=ii-iistart+1
+             else
+              iishift=ii-iistart
+             endif
              liiflag=.true.
              do ki=iistart,lim_odl-iishift
               ires_homo(ki)=ires_homo(ki+iishift)

diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F
index bcd749f..2eb63d1 100644 (file)
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -2883,8 +2883,13 @@ c
             liiflag=.false.
             iistart=ii
           endif
-          if (ii_in_use(ii).ne.0.and..not.liiflag) then
-             iishift=ii-iistart
+          if (ii_in_use(ii).ne.0.and..not.liiflag.or.
+     &                   .not.liiflag.and.ii.eq.lim_odl) then
+             if (ii.eq.lim_odl) then
+              iishift=ii-iistart+1
+             else
+              iishift=ii-iistart
+             endif
              liiflag=.true.
              do ki=iistart,lim_odl-iishift
               ires_homo(ki)=ires_homo(ki+iishift)

diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index 2c65cbb..1d75b9a 100644 (file)
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -3060,8 +3060,13 @@ c
             liiflag=.false.
             iistart=ii
           endif
-          if (ii_in_use(ii).ne.0.and..not.liiflag) then
-             iishift=ii-iistart
+          if (ii_in_use(ii).ne.0.and..not.liiflag.or.
+     &                   .not.liiflag.and.ii.eq.lim_odl) then
+             if (ii.eq.lim_odl) then
+              iishift=ii-iistart+1
+             else
+              iishift=ii-iistart
+             endif
              liiflag=.true.
              do ki=iistart,lim_odl-iishift
               ires_homo(ki)=ires_homo(ki+iishift)

diff --git a/source/wham/src-M/molread_zs.F b/source/wham/src-M/molread_zs.F
index 808ee72..8cf7f64 100644 (file)
--- a/source/wham/src-M/molread_zs.F
+++ b/source/wham/src-M/molread_zs.F
@@ -696,8 +696,13 @@ c
             liiflag=.false.
             iistart=ii
           endif
-          if (ii_in_use(ii).ne.0.and..not.liiflag) then
-             iishift=ii-iistart
+          if (ii_in_use(ii).ne.0.and..not.liiflag.or.
+     &                   .not.liiflag.and.ii.eq.lim_odl) then
+             if (ii.eq.lim_odl) then
+              iishift=ii-iistart+1
+             else
+              iishift=ii-iistart
+             endif
              liiflag=.true.
              do ki=iistart,lim_odl-iishift
               ires_homo(ki)=ires_homo(ki+iishift)

diff --git a/source/wham/src/molread_zs.F b/source/wham/src/molread_zs.F
index 0a46e85..5f2a4de 100644 (file)
--- a/source/wham/src/molread_zs.F
+++ b/source/wham/src/molread_zs.F
@@ -864,8 +864,13 @@ c
             liiflag=.false.
             iistart=ii
           endif
-          if (ii_in_use(ii).ne.0.and..not.liiflag) then
-             iishift=ii-iistart
+          if (ii_in_use(ii).ne.0.and..not.liiflag.or.
+     &                   .not.liiflag.and.ii.eq.lim_odl) then
+             if (ii.eq.lim_odl) then
+              iishift=ii-iistart+1
+             else
+              iishift=ii-iistart
+             endif
              liiflag=.true.
              do ki=iistart,lim_odl-iishift
               ires_homo(ki)=ires_homo(ki+iishift)