Adam's corrections

[unres.git] / source / wham / src-HCD-5D / energy_p_new.F

diff --git a/source/wham/src-HCD-5D/energy_p_new.F b/source/wham/src-HCD-5D/energy_p_new.F
index f4dabad..835045b 100644 (file)
--- a/source/wham/src-HCD-5D/energy_p_new.F
+++ b/source/wham/src-HCD-5D/energy_p_new.F
@@ -1342,8 +1342,8 @@ c#define DEBUG
 #endif
 c#undef DEBUG
 c            endif
-            if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
-     &                        'evdw',i,j,evdwij
+            if (energy_dec) write (iout,'(a,2i5,3f10.5)')
+     &                    'r sss evdw',i,j,1.0d0/rij,sss,evdwij
             if (calc_grad) then
 C Calculate gradient components.
             e1=e1*eps1*eps2rt**2*eps3rt**2
@@ -1794,13 +1794,19 @@ C to calculate the el-loc multibody terms of various order.
 C
 c      write(iout,*) 'SET_MATRICES nphi=',nphi,nres
       do i=3,nres+1
-        if (i.gt. nnt+2 .and. i.lt.nct+2) then
+        ii=ireschain(i-2)
+        if (ii.eq.0) cycle
+        innt=chain_border(1,ii)
+        inct=chain_border(2,ii)
+c        if (i.gt. nnt+2 .and. i.lt.nct+2) then
+        if (i.gt. innt+2 .and. i.lt.inct+2) then
           iti = itype2loc(itype(i-2))
         else
           iti=nloctyp
         endif
 c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
-        if (i.gt. nnt+1 .and. i.lt.nct+1) then
+c        if (i.gt. nnt+1 .and. i.lt.nct+1) then
+        if (i.gt. innt+1 .and. i.lt.inct+1) then
           iti1 = itype2loc(itype(i-1))
         else
           iti1=nloctyp
@@ -5165,6 +5171,10 @@ c
       estr1=0.0d0
 c      write (iout,*) "distchainmax",distchainmax
       do i=nnt+1,nct
+#ifdef FIVEDIAG
+        if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) cycle
+        diff = vbld(i)-vbldp0
+#else
         if (itype(i-1).eq.ntyp1 .and. itype(i).eq.ntyp1) cycle
 C          estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
 C          do j=1,3
@@ -5182,13 +5192,14 @@ C         write(iout,*) i,diff
           diff = vbld(i)-vbldp0
 c          write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
          endif
+#endif
           estr=estr+diff*diff
           do j=1,3
             gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
           enddo
 C        endif
-C        write (iout,'(a7,i5,4f7.3)')
-C     &     "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
+          if (energy_dec) write (iout,'(a7,i5,4f7.3)')
+     &     "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
       enddo
       estr=0.5d0*AKP*estr+estr1
 c
@@ -5200,8 +5211,9 @@ c
           nbi=nbondterm(iti)
           if (nbi.eq.1) then
             diff=vbld(i+nres)-vbldsc0(1,iti)
-C            write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
-C     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
+            if (energy_dec) write (iout,*) "estr sc",iti,vbld(i+nres),
+     &      vbldsc0(1,iti),diff,
+     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
             estr=estr+0.5d0*AKSC(1,iti)*diff*diff
             do j=1,3
               gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)