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Naprawienie wham'a oraz wprowadzenie SCcorr do CSA
[unres.git] / source / unres / src_CSA / energy_p_new_barrier.F
diff --git a/source/unres/src_CSA/energy_p_new_barrier.F b/source/unres/src_CSA/energy_p_new_barrier.F
index f0f93ef..73bb4d6 100644 (file)
--- a/source/unres/src_CSA/energy_p_new_barrier.F
+++ b/source/unres/src_CSA/energy_p_new_barrier.F
@@ -1082,6 +1082,9 @@ C
       include 'COMMON.NAMES'
       include 'COMMON.IOUNITS'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       dimension gg(3)
 c      write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
@@ -1991,6 +1994,9 @@ C
       include 'COMMON.NAMES'
       include 'COMMON.IOUNITS'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       dimension gg(3)
 cd    print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
       evdw=0.0D0
@@ -2063,6 +2069,9 @@ C
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VECTORS'
       include 'COMMON.FFIELD'
@@ -2421,6 +2430,9 @@ C--------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VECTORS'
       include 'COMMON.FFIELD'
@@ -2875,6 +2887,9 @@ C
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VECTORS'
       include 'COMMON.FFIELD'
@@ -3037,6 +3052,9 @@ C-------------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VECTORS'
       include 'COMMON.FFIELD'
@@ -3680,6 +3698,9 @@ C Third- and fourth-order contributions from turns
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VECTORS'
       include 'COMMON.FFIELD'
@@ -3780,6 +3801,9 @@ C Third- and fourth-order contributions from turns
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VECTORS'
       include 'COMMON.FFIELD'
@@ -5842,28 +5866,52 @@ c        amino-acid residues.
 C Set lprn=.true. for debugging
       lprn=.false.
 c      lprn=.true.
-c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
+c      write (iout,*) "EBACK_SC_COR",itau_start,itau_end
       esccor=0.0D0
-      do i=iphi_start,iphi_end
+      do i=itau_start,itau_end
         esccor_ii=0.0D0
-        itori=itype(i-2)
-        itori1=itype(i-1)
+        isccori=isccortyp(itype(i-2))
+        isccori1=isccortyp(itype(i-1))
+c      write (iout,*) "EBACK_SC_COR",i,nterm_sccor(isccori,isccori1)
         phii=phi(i)
+        do intertyp=1,3 !intertyp
+cc Added 09 May 2012 (Adasko)
+cc  Intertyp means interaction type of backbone mainchain correlation: 
+c   1 = SC...Ca...Ca...Ca
+c   2 = Ca...Ca...Ca...SC
+c   3 = SC...Ca...Ca...SCi
         gloci=0.0D0
-        do j=1,nterm_sccor
-          v1ij=v1sccor(j,itori,itori1)
-          v2ij=v2sccor(j,itori,itori1)
-          cosphi=dcos(j*phii)
-          sinphi=dsin(j*phii)
+        if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
+     &      (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
+     &      (itype(i-1).eq.ntyp1)))
+     &    .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
+     &     .or.(itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)
+     &     .or.(itype(i).eq.ntyp1)))
+     &    .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
+     &      (itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
+     &      (itype(i-3).eq.ntyp1)))) cycle
+        if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
+        if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
+     & cycle
+       do j=1,nterm_sccor(isccori,isccori1)
+          v1ij=v1sccor(j,intertyp,isccori,isccori1)
+          v2ij=v2sccor(j,intertyp,isccori,isccori1)
+          cosphi=dcos(j*tauangle(intertyp,i))
+          sinphi=dsin(j*tauangle(intertyp,i))
           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
         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)
+     &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,isccori,isccori1,
+     &  (v1sccor(j,intertyp,isccori,isccori1),j=1,6)
+     & ,(v2sccor(j,intertyp,isccori,isccori1),j=1,6)
         gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
+       enddo !intertyp
       enddo
+
       return
       end
 c----------------------------------------------------------------------------
@@ -5878,6 +5926,9 @@ C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       double precision gx(3),gx1(3)
       logical lprn
 
@@ -5932,6 +5983,9 @@ c------------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       double precision gx(3),gx1(3)
       logical lprn
       lprn=.false.
@@ -5985,6 +6039,9 @@ C This subroutine calculates multi-body contributions to hydrogen-bonding
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.CONTROL'
       include 'COMMON.LOCAL'
       double precision gx(3),gx1(3),time00
@@ -6277,6 +6334,9 @@ c------------------------------------------------------------------------------
       parameter (max_cont=maxconts)
       parameter (max_dim=26)
       include "COMMON.CONTACTS"
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       double precision zapas(max_dim,maxconts,max_fg_procs),
      &  zapas_recv(max_dim,maxconts,max_fg_procs)
       common /przechowalnia/ zapas
@@ -6348,6 +6408,9 @@ C This subroutine calculates multi-body contributions to hydrogen-bonding
       include 'COMMON.LOCAL'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.CHAIN'
       include 'COMMON.CONTROL'
       double precision gx(3),gx1(3)
@@ -6718,6 +6781,9 @@ c------------------------------------------------------------------------------
       parameter (max_cont=maxconts)
       parameter (max_dim=70)
       include "COMMON.CONTACTS"
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       double precision zapas(max_dim,maxconts,max_fg_procs),
      &  zapas_recv(max_dim,maxconts,max_fg_procs)
       common /przechowalnia/ zapas
@@ -6771,6 +6837,9 @@ c------------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       double precision gx(3),gx1(3)
       logical lprn
       lprn=.false.
@@ -6859,6 +6928,9 @@ C---------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -6924,6 +6996,9 @@ C
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -7302,6 +7377,9 @@ C---------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -7414,6 +7492,9 @@ C---------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -7818,6 +7899,9 @@ c--------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -7958,6 +8042,9 @@ c--------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -8062,12 +8149,15 @@ c----------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
       logical swap
       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
-     & auxvec1(2),auxvec2(1),auxmat1(2,2)
+     & auxvec1(2),auxvec2(2),auxmat1(2,2)
       logical lprn
       common /kutas/ lprn
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
@@ -8247,6 +8337,9 @@ c----------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -8362,6 +8455,9 @@ c----------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -8606,6 +8702,9 @@ c----------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
UNRESPACK 3.x