X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fenergy_p_new_barrier.F;h=ff669d47aed599cbf6cd73a6a47973deef4fc0be;hb=3e42b5f53e0ec03cd03009f3b857931ce7ee25c2;hp=115cb57a921207c3daaf434182b7f02d7903054e;hpb=175f9b9db89039e8aaea547c80e7fcb8ab979803;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 115cb57..ff669d4 100644
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -3895,6 +3895,7 @@ C Derivatives in gamma(i+1)
         gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
      &    +0.5d0*(pizda(1,1)+pizda(2,2))
 C Cartesian derivatives
+!DIR$ UNROLL(0)
         do l=1,3
 c            ghalf1=0.5d0*agg(l,1)
 c            ghalf2=0.5d0*agg(l,2)
@@ -4361,6 +4362,7 @@ C
       include 'COMMON.VAR'
       include 'COMMON.INTERACT'
       include 'COMMON.IOUNITS'
+      include 'COMMON.CONTROL'
       dimension ggg(3)
       ehpb=0.0D0
 cd      write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
@@ -4396,6 +4398,16 @@ cd          write (iout,*) "eij",eij
         else if (ii.gt.nres .and. jj.gt.nres) then
 c Restraints from contact prediction
           dd=dist(ii,jj)
+          if (constr_dist.eq.11) then
+            ehpb=ehpb+fordepth(i)**4.0d0
+     &          *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
+            fac=fordepth(i)**4.0d0
+     &          *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
+          if (energy_dec) write (iout,'(a6,2i5,f15.6,2f8.3)') 
+     &     "edisl",ii,jj,
+     &     fordepth(i)**4.0d0*rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i)),
+     &     fordepth(i),dd
+           else
           if (dhpb1(i).gt.0.0d0) then
             ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
             fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
@@ -4413,7 +4425,8 @@ C
 C Evaluate gradient.
 C
             fac=waga*rdis/dd
-          endif  
+          endif
+          endif
           do j=1,3
             ggg(j)=fac*(c(j,jj)-c(j,ii))
           enddo
@@ -4429,6 +4442,18 @@ C
 C Calculate the distance between the two points and its difference from the
 C target distance.
           dd=dist(ii,jj)
+         if (constr_dist.eq.11) then
+            ehpb=ehpb+fordepth(i)**4.0d0
+     &           *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
+            fac=fordepth(i)**4.0d0
+     &           *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
+          if (energy_dec) write (iout,'(a6,2i5,f15.6,2f8.3)') 
+     7     "edisl",ii,jj,
+     &     fordepth(i)**4.0d0*rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i)),
+     &     fordepth(i),dd
+c          if (energy_dec)
+c     &      write (iout,*) fac
+         else   
           if (dhpb1(i).gt.0.0d0) then
             ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
             fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
@@ -4446,6 +4471,7 @@ C Evaluate gradient.
 C
             fac=waga*rdis/dd
           endif
+         endif
 cd      print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
 cd   &   ' waga=',waga,' fac=',fac
             do j=1,3
@@ -4471,7 +4497,10 @@ cgrad        enddo
           enddo
         endif
       enddo
-      ehpb=0.5D0*ehpb
+      if (constr_dist.ne.11) ehpb=0.5D0*ehpb
+c      do i=1,nres
+c        write (iout,*) "ghpbc",i,(ghpbc(j,i),j=1,3)
+c      enddo
       return
       end
 C--------------------------------------------------------------------------
@@ -6281,7 +6310,7 @@ c       grad_dih3=sum_sgdih/sum_gdih
 c      write(iout,*)i,k,gdih,sgdih,beta(i+1,i+2,i+3,i+4),grad_dih3
 ccc      write(iout,747) "GRAD_KAT_1", i, nphi, icg, grad_dih3,
 ccc     & gloc(nphi+i-3,icg)
-        gloc(i,icg)=gloc(i,icg)+grad_dih3
+        gloc(i-3,icg)=gloc(i-3,icg)+grad_dih3
 c        if (i.eq.25) then
 c        write(iout,*) "i",i,"icg",icg,"gloc(",i,icg,")",gloc(i,icg)
 c        endif