Merge branch 'prerelease-3.2.1'

[unres.git] / source / unres / src_MD-M / energy_p_new_barrier.F

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 539102b..eef70b5 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -718,7 +718,7 @@ c      enddo
         do i=1,4*nres
           glocbuf(i)=gloc(i,icg)
         enddo
-#define DEBUG
+#undef DEBUG
 #ifdef DEBUG
       write (iout,*) "gloc_sc before reduce"
       do i=1,nres
@@ -747,7 +747,7 @@ c      enddo
         call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
         time_reduce=time_reduce+MPI_Wtime()-time00
-#define DEBUG
+#undef DEBUG
 #ifdef DEBUG
       write (iout,*) "gloc_sc after reduce"
       do i=1,nres
@@ -2395,7 +2395,11 @@ c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
         do k=1,2
           mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
         enddo
-cd        write (iout,*) 'mu ',mu(:,i-2)
+cd        write (iout,*) 'mu  ',mu(:,i-2),i-2
+cd        write (iout,*) 'b1  ',b1(:,iti1),i-2
+cd        write (iout,*) 'Ub2 ',Ub2(:,i-2),i-2
+cd        write (iout,*) 'Ug  ',Ug(:,:,i-2),i-2
+cd        write (iout,*) 'b2  ',b2(:,itortyp(itype(i))),i-2
 cd        write (iout,*) 'mu1',mu1(:,i-2)
 cd        write (iout,*) 'mu2',mu2(:,i-2)
         if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
@@ -4245,7 +4249,7 @@ c
      &       "estr1",i,gnmr1(vbld(i),-1.0d0,distchainmax)
         else
         diff = vbld(i)-vbldp0
-        if (energy_dec) write (iout,*) 
+        if (energy_dec) write (iout,'(a7,i5,4f7.3)') 
      &     "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
         estr=estr+diff*diff
         do j=1,3
@@ -4546,7 +4550,8 @@ C
       logical lprn /.false./, lprn1 /.false./
       etheta=0.0D0
       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
@@ -4556,7 +4561,8 @@ C
           coskt(k)=dcos(k*theti2)
           sinkt(k)=dsin(k*theti2)
         enddo
-        if (i.gt.3 .and. itype(i-2).ne.21) then
+C        if (i.gt.3) 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
@@ -4570,13 +4576,13 @@ C
           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
@@ -4591,7 +4597,7 @@ C
           enddo
         else
           phii1=0.0d0
-          ityp3=nthetyp+1
+          ityp3=ithetyp(itype(i))
           do k=1,nsingle
             cosph2(k)=0.0d0
             sinph2(k)=0.0d0
@@ -4701,6 +4707,8 @@ C
      &   i,theta(i)*rad2deg,phii*rad2deg,
      &   phii1*rad2deg,ethetai
         etheta=etheta+ethetai
+        if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
+     &      'ebend',i,ethetai
         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
         gloc(nphi+i-2,icg)=wang*dethetai
@@ -5142,6 +5150,8 @@ c     &   sumene4,
 c     &   dscp1,dscp2,sumene
 c        sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
         escloc = escloc + sumene
+        if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
+     &     'escloc',i,sumene
 c        write (2,*) "i",i," escloc",sumene,escloc
 #ifdef DEBUG
 C
@@ -5648,6 +5658,7 @@ C 6/23/01 Compute double torsional energy
       include 'COMMON.IOUNITS'
       include 'COMMON.FFIELD'
       include 'COMMON.TORCNSTR'
+      include 'COMMON.CONTROL'
       logical lprn
 C Set lprn=.true. for debugging
       lprn=.false.
@@ -5658,6 +5669,7 @@ C      write(iout,*) "a tu??"
         if (itype(i-2).eq.21 .or. itype(i-1).eq.21
      &      .or. itype(i).eq.21 .or. itype(i+1).eq.21
      &       .or. itype(i-3).eq.ntyp1) cycle
+        etors_d_ii=0.0D0
         itori=itortyp(itype(i-2))
         itori1=itortyp(itype(i-1))
         itori2=itortyp(itype(i))
@@ -5677,6 +5689,8 @@ C Regular cosine and sine terms
           sinphi2=dsin(j*phii1)
           etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
      &     v2cij*cosphi2+v2sij*sinphi2
+          if (energy_dec) etors_d_ii=etors_d_ii+
+     &     v1cij*cosphi1+v1sij*sinphi1+v2cij*cosphi2+v2sij*sinphi2
           gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
           gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
         enddo
@@ -5692,12 +5706,17 @@ C Regular cosine and sine terms
             sinphi1m2=dsin(l*phii-(k-l)*phii1)
             etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
      &        v1sdij*sinphi1p2+v2sdij*sinphi1m2
+            if (energy_dec) etors_d_ii=etors_d_ii+
+     &        v1cdij*cosphi1p2+v2cdij*cosphi1m2+
+     &        v1sdij*sinphi1p2+v2sdij*sinphi1m2
             gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
      &        -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
             gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
      &        -v1cdij*sinphi1p2+v2cdij*sinphi1m2) 
           enddo
         enddo
+          if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
+     &         'etor_d',i,etors_d_ii
         gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
         gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
       enddo
@@ -5734,12 +5753,13 @@ c      write (iout,*) "EBACK_SC_COR",itau_start,itau_end
       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))
 c      write (iout,*) "EBACK_SC_COR",i,nterm_sccor(isccori,isccori1)
         phii=phi(i)
         do intertyp=1,3 !intertyp
+         esccor_ii=0.0D0
 cc Added 09 May 2012 (Adasko)
 cc  Intertyp means interaction type of backbone mainchain correlation: 
 c   1 = SC...Ca...Ca...Ca
@@ -5763,9 +5783,13 @@ c   3 = SC...Ca...Ca...SCi
           v2ij=v2sccor(j,intertyp,isccori,isccori1)
           cosphi=dcos(j*tauangle(intertyp,i))
           sinphi=dsin(j*tauangle(intertyp,i))
+          if (energy_dec) esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi
           esccor=esccor+v1ij*cosphi+v2ij*sinphi
           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
         enddo
+          if (energy_dec) write (iout,'(a6,i5,i2,0pf7.3)')
+     &         'esccor',i,intertyp,esccor_ii
+cd       write (iout,*) "tau ",i,intertyp,tauangle(intertyp,i)*RAD2DEG
 c      write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp
         gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
         if (lprn)