X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fenergy_p_new_barrier.F;h=9c25867a240fd8259291474d0efc53aa3ddf2820;hb=1ca20e3fcc1a29c78c91d88906508864f6e37776;hp=47583a4e0791d0fcb764701c868fb9a2b3893257;hpb=b0e240ff3f138add26fad4c2b35393a67db339ff;p=unres.git

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 47583a4..9c25867 100644
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -4493,6 +4493,8 @@ c
       do i=ibondp_start,ibondp_end
         diff = vbld(i)-vbldp0
 c        write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
+        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
           gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
@@ -4511,6 +4513,9 @@ c
             diff=vbld(i+nres)-vbldsc0(1,iti)
 c            write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
 c     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
+            if (energy_dec)  write (iout,*) 
+     &      "estr sc",i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
+     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
             estr=estr+0.5d0*AKSC(1,iti)*diff*diff
             do j=1,3
               gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
@@ -4946,6 +4951,8 @@ C        if (i.gt.3) then
      &  'ebe', 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
@@ -5887,12 +5894,14 @@ 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))
@@ -5911,6 +5920,8 @@ 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
@@ -5926,12 +5937,17 @@ 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)