wprowadzenie do multichaina SCcorr

diff --git a/source/unres/src_MD-M/checkder_p.F b/source/unres/src_MD-M/checkder_p.F
index 0539e48..bd2f453 100644 (file)
--- a/source/unres/src_MD-M/checkder_p.F
+++ b/source/unres/src_MD-M/checkder_p.F
@@ -281,7 +281,7 @@ C Check the gradient of the energy in Cartesian coordinates.
 c      call intcartderiv
 c      call checkintcartgrad
       call zerograd
-      aincr=1.0D-5
+      aincr=1.0D-4
       write(iout,*) 'Calling CHECK_ECARTINT.'
       nf=0
       icall=0

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index 0c2f5ed..eae81d8 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -3665,7 +3665,7 @@ c        write (iout,*) "eturn4 i",i," j",j," j1",j1," j2",j2
         iti1=itortyp(itype(i+1))
         iti2=itortyp(itype(i+2))
         iti3=itortyp(itype(i+3))
-        write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3
+C        write(iout,*) i,"iti1",iti1," iti2",iti2," iti3",iti3,itype(i+3)
         call transpose2(EUg(1,1,i+1),e1t(1,1))
         call transpose2(Eug(1,1,i+2),e2t(1,1))
         call transpose2(Eug(1,1,i+3),e3t(1,1))

diff --git a/source/unres/src_MD-M/intcartderiv.F b/source/unres/src_MD-M/intcartderiv.F
index b8f84b9..94b3989 100644 (file)
--- a/source/unres/src_MD-M/intcartderiv.F
+++ b/source/unres/src_MD-M/intcartderiv.F
@@ -46,12 +46,14 @@ c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
         cost=dcos(theta(i))
        sint=sqrt(1-cost*cost)
         do j=1,3
+C         if (itype(i-1).ne.21) then
           dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
      &   vbld(i-1)
-          if (itype(i-1).ne.21) dtheta(j,1,i)=-dcostheta(j,1,i)/sint
+          if (itype(i-1).ne.21)  dtheta(j,1,i)=-dcostheta(j,1,i)/sint
           dcostheta(j,2,i)=-(dc_norm(j,i-2)+cost*dc_norm(j,i-1))/
      &   vbld(i)
-          if (itype(i-1).ne.21) dtheta(j,2,i)=-dcostheta(j,2,i)/sint
+          if (itype(i-1).ne.21)  dtheta(j,2,i)=-dcostheta(j,2,i)/sint
+C          endif
         enddo
       enddo
 #if defined(MPI) && defined(PARINTDER)
@@ -622,7 +624,7 @@ c Check alpha gradient
       write (iout,*) 
      & "Analytical (upper) and numerical (lower) gradient of alpha"
       do i=2,nres-1
-       if(itype(i).ne.10) then
+       if((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
                    do j=1,3
              dcji=dc(j,i-1)
                      dc(j,i-1)=dcji+aincr
@@ -658,7 +660,7 @@ c     Check omega gradient
       write (iout,*) 
      & "Analytical (upper) and numerical (lower) gradient of omega"
       do i=2,nres-1
-       if(itype(i).ne.10) then
+       if((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
                    do j=1,3
              dcji=dc(j,i-1)
                      dc(j,i-1)=dcji+aincr

diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F
index 9bc2d20..64203a2 100644 (file)
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -705,8 +705,9 @@ c        ee(2,1,i)=0.0d0
 c        ee(1,2,i)=0.0d0
 c        ee(2,1,i)=ee(1,2,i)
       enddo
+C      write(iout,*) "parm", B1(1,nloctyp+1),B1(2,nloctyp+1)
       if (lprint) then
-      do i=1,nloctyp
+      do i=1,nloctyp+1
         write (iout,*) 'Type',i
         write (iout,*) 'B1'
         write(iout,*) B1(1,i),B1(2,i)

diff --git a/source/unres/src_MD-M/unres.F b/source/unres/src_MD-M/unres.F
index b1ddb28..7addf74 100644 (file)
--- a/source/unres/src_MD-M/unres.F
+++ b/source/unres/src_MD-M/unres.F
@@ -734,6 +734,8 @@ c      enddo
       print *,'icheckgrad=',icheckgrad
       goto (10,20,30) icheckgrad
   10  call check_ecartint
+      write(iout,*) "kupadupa"
+      call check_ecartint
       return
   20  call check_cartgrad
       return

diff --git a/source/unres/src_MD/COMMON.SCCOR b/source/unres/src_MD/COMMON.SCCOR
index 78ff482..208d60b 100644 (file)
--- a/source/unres/src_MD/COMMON.SCCOR
+++ b/source/unres/src_MD/COMMON.SCCOR
@@ -4,23 +4,15 @@ cc Parameters of the SCCOR term
      &                 dcostau,dsintau,dtauangle,dcosomicron,
      &                 domicron,v0sccor
       integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor
-<<<<<<< HEAD
-      common/sccor/v1sccor(maxterm_sccor,3,20,20),
-     &    v2sccor(maxterm_sccor,3,20,20),
-=======
       common/sccor/v1sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
      &    v2sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
      &    v0sccor(maxterm_sccor,-ntyp:ntyp),
      &    nterm_sccor(-ntyp:ntyp,-ntyp:ntyp),isccortyp(-ntyp:ntyp),
      &    nsccortyp,
      &    nlor_sccor(-ntyp:ntyp,-ntyp:ntyp),
->>>>>>> 2acc991... Wprowadznie potencjalow SC-COR do multichain oraz ich pseudosymetrii dla
      &    vlor1sccor(maxterm_sccor,20,20),
      &    vlor2sccor(maxterm_sccor,20,20),
      &    vlor3sccor(maxterm_sccor,20,20),gloc_sc(3,0:maxres2,10),
-     &    v0sccor(ntyp,ntyp),
      &    dcostau(3,3,3,maxres2),dsintau(3,3,3,maxres2),
      &    dtauangle(3,3,3,maxres2),dcosomicron(3,3,3,maxres2),
-     &    domicron(3,3,3,maxres2),
-     &    nterm_sccor(ntyp,ntyp),isccortyp(ntyp),nsccortyp,
-     &    nlor_sccor(ntyp,ntyp)
+     &    domicron(3,3,3,maxres2)

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 1bc9be6..a647966 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -5957,7 +5957,7 @@ c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
       esccor=0.0D0
       do i=itau_start,itau_end
         esccor_ii=0.0D0
-        if ((itype(i-2).eq.ntyp1).or(itype(i-1).eq.ntyp1)) cycle
+        if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
         isccori=isccortyp(itype(i-2))
         isccori1=isccortyp(itype(i-1))
         phii=phi(i)