C
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
- include 'sizesclu.dat'
include 'COMMON.SBRIDGE'
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.VAR'
include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
dimension ggg(3)
ehpb=0.0D0
-cd print *,'edis: nhpb=',nhpb,' fbr=',fbr
-cd print *,'link_start=',link_start,' link_end=',link_end
+cd write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
+cd write(iout,*)'link_start=',link_start,' 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
iii=ii
jjj=jj
endif
+c write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
+c & dhpb(i),dhpb1(i),forcon(i)
C 24/11/03 AL: SS bridges handled separately because of introducing a specific
C distance and angle dependent SS bond potential.
if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
call ssbond_ene(iii,jjj,eij)
ehpb=ehpb+2*eij
+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 (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
+c write (iout,*) "beta nmr",
+c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+ else
+ dd=dist(ii,jj)
+ rdis=dd-dhpb(i)
+C Get the force constant corresponding to this distance.
+ waga=forcon(i)
+C Calculate the contribution to energy.
+ ehpb=ehpb+waga*rdis*rdis
+c write (iout,*) "beta reg",dd,waga*rdis*rdis
+C
+C Evaluate gradient.
+C
+ fac=waga*rdis/dd
+ endif
+ do j=1,3
+ ggg(j)=fac*(c(j,jj)-c(j,ii))
+ enddo
+ do j=1,3
+ ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
+ ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
+ enddo
+ do k=1,3
+ ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
+ ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
+ enddo
else
C Calculate the distance between the two points and its difference from the
C target distance.
- dd=dist(ii,jj)
- rdis=dd-dhpb(i)
+ dd=dist(ii,jj)
+ 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
+c write (iout,*) "alph nmr",
+c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+ else
+ rdis=dd-dhpb(i)
C Get the force constant corresponding to this distance.
- waga=forcon(i)
+ waga=forcon(i)
C Calculate the contribution to energy.
- ehpb=ehpb+waga*rdis*rdis
+ ehpb=ehpb+waga*rdis*rdis
+c write (iout,*) "alpha reg",dd,waga*rdis*rdis
C
C Evaluate gradient.
C
- fac=waga*rdis/dd
+ fac=waga*rdis/dd
+ endif
cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
cd & ' waga=',waga,' fac=',fac
- do j=1,3
- ggg(j)=fac*(c(j,jj)-c(j,ii))
- enddo
+ do j=1,3
+ ggg(j)=fac*(c(j,jj)-c(j,ii))
+ enddo
cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
C If this is a SC-SC distance, we need to calculate the contributions to the
C Cartesian gradient in the SC vectors (ghpbx).
- if (iii.lt.ii) then
+ if (iii.lt.ii) then
do j=1,3
ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
enddo
- endif
- do j=iii,jjj-1
+ endif
do k=1,3
- ghpbc(k,j)=ghpbc(k,j)+ggg(k)
+ ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
+ ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
enddo
- enddo
endif
enddo
ehpb=0.5D0*ehpb
do i=1,ndih_constr
itori=idih_constr(i)
phii=phi(itori)
- difi=phii-phi0(i)
+ difi=pinorm(phii-phi0(i))
if (difi.gt.drange(i)) then
difi=difi-drange(i)
edihcnstr=edihcnstr+0.25d0*ftors*difi**4
edihcnstr=edihcnstr+0.25d0*ftors*difi**4
gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*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,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
+c & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
enddo
-! write (iout,*) 'edihcnstr',edihcnstr
+ write (iout,*) 'edihcnstr',edihcnstr
return
end
c------------------------------------------------------------------------------
enddo
! 6/20/98 - dihedral angle constraints
edihcnstr=0.0d0
+c write (iout,*) "Dihedral angle restraint energy"
do i=1,ndih_constr
- print *,"i",i
itori=idih_constr(i)
phii=phi(itori)
- difi=phii-phi0(i)
+ difi=pinorm(phii-phi0(i))
+c write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
+c & rad2deg*difi,rad2deg*phi0(i),rad2deg*drange(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
+c write (iout,*) 0.25d0*ftors*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
+c write (iout,*) 0.25d0*ftors*difi**4
endif
-! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
-! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
enddo
-! write (iout,*) 'edihcnstr',edihcnstr
+c write (iout,*) 'edihcnstr',edihcnstr
return
end
c----------------------------------------------------------------------------
projects / unres.git / blobdiff