energy_dec works with etors_d

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 3ed83ca..1da3cff 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -6787,6 +6787,7 @@ 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.
@@ -6803,6 +6804,7 @@ 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))
@@ -6837,6 +6839,8 @@ 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
@@ -6852,12 +6856,17 @@ 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

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index b76681e..e594976 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -6582,12 +6582,14 @@ 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.
 c     lprn=.true.
       etors_d=0.0D0
       do i=iphid_start,iphid_end
+        etors_d_ii=0.0D0
         itori=itortyp(itype(i-2))
         itori1=itortyp(itype(i-1))
         itori2=itortyp(itype(i))
@@ -6606,6 +6608,8 @@ c     lprn=.true.
           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
@@ -6621,12 +6625,17 @@ c     lprn=.true.
             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
 c        write (iout,*) "gloci", gloc(i-3,icg)