cluster_wham src-M agrees with src for single chain

[unres.git] / source / wham / src-M / energy_p_new.F

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index b5e9340..709a471 100644 (file)
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -3095,7 +3095,7 @@ c          write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
         endif
 
       enddo
-      estr=0.5d0*AKP*estr
+      estr=0.5d0*AKP*estr+estr1
 c
 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
 c
@@ -3399,7 +3399,8 @@ C
       etheta=0.0D0
 c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
       do i=ithet_start,ithet_end
-        if (itype(i-1).eq.21) cycle
+        if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
+     &(itype(i).eq.ntyp1)) cycle
         dethetai=0.0d0
         dephii=0.0d0
         dephii1=0.0d0
@@ -3409,7 +3410,7 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
           coskt(k)=dcos(k*theti2)
           sinkt(k)=dsin(k*theti2)
         enddo
-        if (i.gt.3 .and. itype(i-2).ne.21) then
+        if (i.gt.3 .and. itype(max0(i-3,1)).ne.ntyp1) then
 #ifdef OSF
           phii=phi(i)
           if (phii.ne.phii) phii=150.0
@@ -3423,13 +3424,13 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
           enddo
         else
           phii=0.0d0
-          ityp1=nthetyp+1
+          ityp1=ithetyp(itype(i-2))
           do k=1,nsingle
             cosph1(k)=0.0d0
             sinph1(k)=0.0d0
           enddo 
         endif
-        if (i.lt.nres .and. itype(i).ne.21) then
+        if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
 #ifdef OSF
           phii1=phi(i+1)
           if (phii1.ne.phii1) phii1=150.0
@@ -3444,7 +3445,7 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
           enddo
         else
           phii1=0.0d0
-          ityp3=nthetyp+1
+          ityp3=ithetyp(itype(i))
           do k=1,nsingle
             cosph2(k)=0.0d0
             sinph2(k)=0.0d0
@@ -4360,7 +4361,8 @@ c      lprn=.true.
       etors=0.0D0
       do i=iphi_start,iphi_end
         if (itype(i-2).eq.21 .or. itype(i-1).eq.21
-     &       .or. itype(i).eq.21) cycle
+     &       .or. itype(i).eq.21
+     &       .or. itype(i-3).eq.ntyp1) cycle
         if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215
         itori=itortyp(itype(i-2))
         itori1=itortyp(itype(i-1))
@@ -4454,7 +4456,8 @@ c     lprn=.true.
       etors_d=0.0D0
       do i=iphi_start,iphi_end-1
         if (itype(i-2).eq.21 .or. itype(i-1).eq.21
-     &      .or. itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+     &      .or. itype(i).eq.21 .or. itype(i+1).eq.21
+     &       .or. itype(i-3).eq.ntyp1) cycle
         if (itel(i-2).eq.0 .or. itel(i-1).eq.0 .or. itel(i).eq.0) 
      &     goto 1215
         itori=itortyp(itype(i-2))