numerical gradient delta 10e-4

[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 9ea982a..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
@@ -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
@@ -4558,7 +4562,7 @@ C
           sinkt(k)=dsin(k*theti2)
         enddo
 C        if (i.gt.3) then
-        if (i.gt.3 .and. itype(imax0(i-3,1)).ne.ntyp1) 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
@@ -5146,6 +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
@@ -5747,12 +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
@@ -5776,9 +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)