energy_dec print_compon

diff --git a/source/unres/src_MD-M-SAXS-homology/energy_p_new_barrier.F b/source/unres/src_MD-M-SAXS-homology/energy_p_new_barrier.F
index cd35d35..65091c6 100644 (file)
--- a/source/unres/src_MD-M-SAXS-homology/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M-SAXS-homology/energy_p_new_barrier.F
@@ -6713,6 +6713,8 @@ C        print *,ethetai
      &   phii1*rad2deg,ethetai
 c        lprn1=.false.
         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)=gloc(nphi+i-2,icg)+wang*dethetai
@@ -7155,6 +7157,8 @@ 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,it,itype(i)
 c     & ,zz,xx,yy
 c#define DEBUG
@@ -7652,6 +7656,7 @@ 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.
@@ -7668,6 +7673,7 @@ C     &      ((itype(i).eq.ntyp1).and.(itype(i+1).eq.ntyp1))) cycle
      &  (itype(i-1).eq.ntyp1).or.(itype(i).eq.ntyp1).or.
      &  (itype(i+1).eq.ntyp1)) cycle
 C In current verion the ALL DUMMY ATOM POTENTIALS ARE OFF
+        etors_d_ii=0.0D0
         itori=itortyp(itype(i-2))
         itori1=itortyp(itype(i-1))
         itori2=itortyp(itype(i))
@@ -7702,6 +7708,8 @@ C          v1cij=v1c(1,j,itori,itori1,itori2,iblock,ntblock)
           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
@@ -7717,12 +7725,17 @@ C          v1cij=v1c(1,j,itori,itori1,itori2,iblock,ntblock)
             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
@@ -8669,12 +8682,12 @@ 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
@@ -8698,9 +8711,12 @@ 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
 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)