introduction of different ftors for each site

[unres.git] / source / wham / src-M / energy_p_new.F

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index f184eed..33e670a 100644 (file)
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -2953,7 +2953,7 @@ C
       ehpb=0.0D0
 cd    print *,'edis: nhpb=',nhpb,' fbr=',fbr
 cd    print *,'link_start=',link_start,' link_end=',link_end
-      write(iout,*) link_end, "link_end"
+C      write(iout,*) link_end, "link_end"
       if (link_end.eq.0) return
       do i=link_start,link_end
 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
@@ -2972,7 +2972,7 @@ C 24/11/03 AL: SS bridges handled separately because of introducing a specific
 C    distance and angle dependent SS bond potential.
 C        if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and. 
 C     & iabs(itype(jjj)).eq.1) then
-       write(iout,*) constr_dist,"const"
+C       write(iout,*) constr_dist,"const"
        if (.not.dyn_ss .and. i.le.nss) then
          if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
      & iabs(itype(jjj)).eq.1) then
@@ -2989,7 +2989,9 @@ C     &          *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
      &          *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
             fac=fordepth(i)**4.0d0
      &          *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
-            write(iout,*) ehpb,"atu?"
+C          write (iout,'(a6,2i5,3f8.3)') "edisl",ii,jj,
+C     &    ehpb,fordepth(i),dd
+C            write(iout,*) ehpb,"atu?"
 C            ehpb,"tu?"
 C            fac=fordepth(i)**4.0d0
 C     &          *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
@@ -3025,9 +3027,9 @@ C
             ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
           enddo
         else !ii.gt.nres
-          write(iout,*) "before"
+C          write(iout,*) "before"
           dd=dist(ii,jj)
-          write(iout,*) "after",dd
+C          write(iout,*) "after",dd
           if (constr_dist.eq.11) then
             ehpb=ehpb+fordepth(i)**4.0d0
      &          *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
@@ -3036,7 +3038,10 @@ C
 C            ehpb=ehpb+fordepth(i)**4*rlornmr1(dd,dhpb(i),dhpb1(i))
 C            fac=fordepth(i)**4*rlornmr1prim(dd,dhpb(i),dhpb1(i))/dd
 C            print *,ehpb,"tu?"
-            write(iout,*) ehpb,"btu?",dd,dhpb(i),dhpb1(i),fordepth(i)
+C            write(iout,*) ehpb,"btu?",
+C     & dd,dhpb(i),dhpb1(i),fordepth(i),forcon(i)
+C          write (iout,'(a6,2i5,3f8.3)') "edisl",ii,jj,
+C     &    ehpb,fordepth(i),dd
            else   
           if (dhpb1(i).gt.0.0d0) then
             ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
@@ -4473,15 +4478,16 @@ c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
         difi=phii-phi0(i)
         if (difi.gt.drange(i)) then
           difi=difi-drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
         else if (difi.lt.-drange(i)) then
           difi=difi+drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
         endif
-!        write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
-!     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
+C        write (iout,'(a6,2i5,2f8.3,2e14.5)') "edih",
+C     &    i,itori,rad2deg*phii,
+C     &    rad2deg*difi,0.25d0*ftors(i)*difi**4,gloc(itori-3,icg)
       enddo
 !      write (iout,*) 'edihcnstr',edihcnstr
       return
@@ -4568,21 +4574,24 @@ c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
         edihi=0.0d0
         if (difi.gt.drange(i)) then
           difi=difi-drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
-          edihi=0.25d0*ftors*difi**4
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
+          edihi=0.25d0*ftors(i)*difi**4
         else if (difi.lt.-drange(i)) then
           difi=difi+drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
-          edihi=0.25d0*ftors*difi**4
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
+          edihi=0.25d0*ftors(i)*difi**4
         else
           difi=0.0d0
         endif
+        write (iout,'(a6,2i5,2f8.3,2e14.5)') "edih",
+     &    i,itori,rad2deg*phii,
+     &    rad2deg*difi,0.25d0*ftors(i)*difi**4
 c        write (iout,'(2i5,4f10.5,e15.5)') i,itori,phii,phi0(i),difi,
 c     &    drange(i),edihi
 !        write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
-!     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
+!     &    rad2deg*difi,0.25d0*ftors(i)*difi**4,gloc(itori-3,icg)
       enddo
 !      write (iout,*) 'edihcnstr',edihcnstr
       return