X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fenergy_p_new.F;h=709a4710b5b618355b1bde47a36f27da3ba9da94;hb=f4fee4f336542f1e52bca12b8d97c42f60156b5d;hp=d407898b96f0a9cccbf4f4955ddc4eeae834af62;hpb=56c864c8f0df10ada39d6e0cda4d8d8ed5bfa78d;p=unres.git

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index d407898..709a471 100644
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -3072,7 +3072,9 @@ c
       logical energy_dec /.false./
       double precision u(3),ud(3)
       estr=0.0d0
-      write (iout,*) "distchainmax",distchainmax
+C      write (iout,*) "distchainmax",distchainmax
+      estr1=0.0d0
+c      write (iout,*) "distchainmax",distchainmax
       do i=nnt+1,nct
         if (itype(i-1).eq.21 .or. itype(i).eq.21) then
           estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
@@ -3093,7 +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
@@ -3397,7 +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
@@ -3407,7 +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
@@ -3421,13 +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
@@ -3442,7 +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
@@ -4358,7 +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))
@@ -4452,7 +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))
@@ -4532,6 +4537,7 @@ c      lprn=.true.
 c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
       esccor=0.0D0
       do i=itau_start,itau_end
+        if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
         esccor_ii=0.0D0
         isccori=isccortyp(itype(i-2))
         isccori1=isccortyp(itype(i-1))
@@ -4563,13 +4569,15 @@ c   3 = SC...Ca...Ca...SCi
            esccor=esccor+v1ij*cosphi+v2ij*sinphi
            gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
          enddo
-c      write (iout,*) "EBACK_SC_COR",i,esccor,intertyp
-        gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
+c      write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp,
+c     & nterm_sccor(isccori,isccori1),isccori,isccori1
+c        gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
         if (lprn)
      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
-     &  (v1sccor(j,itori,itori1),j=1,6),(v2sccor(j,itori,itori1),j=1,6)
-        gsccor_loc(i-3)=gloci
+     &  (v1sccor(j,1,itori,itori1),j=1,6)
+     &  ,(v2sccor(j,1,itori,itori1),j=1,6)
+c        gsccor_loc(i-3)=gloci
        enddo !intertyp
       enddo
       return