energy_dec works with etors_d

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

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 5be1ec5..e594976 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -6038,6 +6038,8 @@ c     write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
          dij=dist(i,j)
 c        write (iout,*) "dij(",i,j,") =",dij
          do k=1,constr_homology
+c           write(iout,*) ii,k,i,j,l_homo(k,ii),dij,odl(k,ii)
+           if(.not.l_homo(k,ii)) cycle
            distance(k)=odl(k,ii)-dij
 c          write (iout,*) "distance(",k,") =",distance(k)
 c
@@ -6070,6 +6072,7 @@ c        write (iout,* )"min_odl",min_odl
 c Nie wiem po co to liczycie jeszcze raz!
 c            odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/ 
 c     &              (2*(sigma_odl(i,j,k))**2))
+           if(.not.l_homo(k,ii)) cycle
            if (waga_dist.ge.0.0d0) then
 c
 c          For Gaussian-type Urestr
@@ -6119,6 +6122,7 @@ c            godl=dexp(((-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2))
 c     &           *waga_dist)+min_odl
 c          sgodl=-godl(k)*distance(k)*sigma_odl(k,ii)*waga_dist
 c
+         if(.not.l_homo(k,ii)) cycle
          if (waga_dist.ge.0.0d0) then
 c          For Gaussian-type Urestr
 c
@@ -6578,12 +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))
@@ -6602,6 +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
@@ -6617,12 +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)