endif
! write (iout,*) "Kinetic trsc:",i,(incr(j),j=1,3)
! write (iout,*) "i",i," msc",msc(iti)," v",(v(j),j=1,3)
- KEt_sc=KEt_sc+msc(iti)*(v(1)*v(1)+v(2)*v(2)+v(3)*v(3))
+ KEt_sc=KEt_sc+msc(iti,1)*(v(1)*v(1)+v(2)*v(2)+v(3)*v(3))
vtot(i+nres)=v(1)*v(1)+v(2)*v(2)+v(3)*v(3)
do j=1,3
incr(j)=incr(j)+d_t(j,i)
incr(j)=d_t(j,nres+i)
enddo
! write (iout,*) "Kinetic rotsc:",i,(incr(j),j=1,3)
- KEr_sc=KEr_sc+Isc(iti)*(incr(1)*incr(1)+incr(2)*incr(2)+ &
+ KEr_sc=KEr_sc+Isc(iti,1)*(incr(1)*incr(1)+incr(2)*incr(2)+ &
incr(3)*incr(3))
endif
enddo
! The total kinetic energy
111 continue
! write(iout,*) 'KEr_sc', KEr_sc
- KE_total=0.5d0*(mp*KEt_p+KEt_sc+0.25d0*Ip*KEr_p+KEr_sc)
+ KE_total=0.5d0*(mp(1)*KEt_p+KEt_sc+0.25d0*Ip(1)*KEr_p+KEr_sc)
! write (iout,*) "KE_total",KE_total
return
end subroutine kinetic
if (i.lt.nct) then
do k=1,3
! write (iout,*) "k",k," ii+k",ii+k," ii+j+k",ii+j+k,"EK1",Ek1
- Ek1=Ek1+0.5d0*mp*((d_t_work(ii+j+k)+d_t_work_new(ii+k))/2)**2+&
- 0.5d0*0.25d0*IP*(d_t_work(ii+j+k)-d_t_work_new(ii+k))**2
+ Ek1=Ek1+0.5d0*mp(1)*((d_t_work(ii+j+k)+d_t_work_new(ii+k))/2)**2+&
+ 0.5d0*0.25d0*IP(1)*(d_t_work(ii+j+k)-d_t_work_new(ii+k))**2
enddo
endif
if (itype(i,1).ne.10) ii=ii+3
- write (iout,*) "i",i," itype",itype(i,1)," mass",msc(itype(i,1))
+ write (iout,*) "i",i," itype",itype(i,1)," mass",msc(itype(i,1),1)
write (iout,*) "ii",ii
do k=1,3
ii=ii+1
write (iout,*) "k",k," ii",ii,"EK1",EK1
- if (iabs(itype(i,1)).ne.10) Ek1=Ek1+0.5d0*Isc(iabs(itype(i,1)))*(d_t_work(ii)-d_t_work(ii-3))**2
- Ek1=Ek1+0.5d0*msc(iabs(itype(i,1)))*d_t_work(ii)**2
+ if (iabs(itype(i,1)).ne.10) Ek1=Ek1+0.5d0*Isc(iabs(itype(i,1),1))*(d_t_work(ii)-d_t_work(ii-3))**2
+ Ek1=Ek1+0.5d0*msc(iabs(itype(i,1)),1)*d_t_work(ii)**2
enddo
write (iout,*) "i",i," ii",ii
enddo
enddo
enddo
do j=1,3
- cm(j)=mp*cm(j)
+ cm(j)=mp(1)*cm(j)
enddo
M_SC=0.0d0
do i=nnt,nct
iti=iabs(itype(i,1))
- M_SC=M_SC+msc(iabs(iti))
+ M_SC=M_SC+msc(iabs(iti),1)
inres=i+nres
do j=1,3
- cm(j)=cm(j)+msc(iabs(iti))*c(j,inres)
+ cm(j)=cm(j)+msc(iabs(iti),1)*c(j,inres)
enddo
enddo
do j=1,3
- cm(j)=cm(j)/(M_SC+(nct-nnt)*mp)
+ cm(j)=cm(j)/(M_SC+(nct-nnt)*mp(1))
enddo
do i=nnt,nct-1
do j=1,3
pr(j)=c(j,i)+0.5d0*dc(j,i)-cm(j)
enddo
- Im(1,1)=Im(1,1)+mp*(pr(2)*pr(2)+pr(3)*pr(3))
- Im(1,2)=Im(1,2)-mp*pr(1)*pr(2)
- Im(1,3)=Im(1,3)-mp*pr(1)*pr(3)
- Im(2,3)=Im(2,3)-mp*pr(2)*pr(3)
- Im(2,2)=Im(2,2)+mp*(pr(3)*pr(3)+pr(1)*pr(1))
- Im(3,3)=Im(3,3)+mp*(pr(1)*pr(1)+pr(2)*pr(2))
+ Im(1,1)=Im(1,1)+mp(1)*(pr(2)*pr(2)+pr(3)*pr(3))
+ Im(1,2)=Im(1,2)-mp(1)*pr(1)*pr(2)
+ Im(1,3)=Im(1,3)-mp(1)*pr(1)*pr(3)
+ Im(2,3)=Im(2,3)-mp(1)*pr(2)*pr(3)
+ Im(2,2)=Im(2,2)+mp(1)*(pr(3)*pr(3)+pr(1)*pr(1))
+ Im(3,3)=Im(3,3)+mp(1)*(pr(1)*pr(1)+pr(2)*pr(2))
enddo
do i=nnt,nct
do j=1,3
pr(j)=c(j,inres)-cm(j)
enddo
- Im(1,1)=Im(1,1)+msc(iabs(iti))*(pr(2)*pr(2)+pr(3)*pr(3))
- Im(1,2)=Im(1,2)-msc(iabs(iti))*pr(1)*pr(2)
- Im(1,3)=Im(1,3)-msc(iabs(iti))*pr(1)*pr(3)
- Im(2,3)=Im(2,3)-msc(iabs(iti))*pr(2)*pr(3)
- Im(2,2)=Im(2,2)+msc(iabs(iti))*(pr(3)*pr(3)+pr(1)*pr(1))
- Im(3,3)=Im(3,3)+msc(iabs(iti))*(pr(1)*pr(1)+pr(2)*pr(2))
+ Im(1,1)=Im(1,1)+msc(iabs(iti),1)*(pr(2)*pr(2)+pr(3)*pr(3))
+ Im(1,2)=Im(1,2)-msc(iabs(iti),1)*pr(1)*pr(2)
+ Im(1,3)=Im(1,3)-msc(iabs(iti),1)*pr(1)*pr(3)
+ Im(2,3)=Im(2,3)-msc(iabs(iti),1)*pr(2)*pr(3)
+ Im(2,2)=Im(2,2)+msc(iabs(iti),1)*(pr(3)*pr(3)+pr(1)*pr(1))
+ Im(3,3)=Im(3,3)+msc(iabs(iti),1)*(pr(1)*pr(1)+pr(2)*pr(2))
enddo
do i=nnt,nct-1
- Im(1,1)=Im(1,1)+Ip*(1-dc_norm(1,i)*dc_norm(1,i))* &
+ Im(1,1)=Im(1,1)+Ip(1)*(1-dc_norm(1,i)*dc_norm(1,i))* &
vbld(i+1)*vbld(i+1)*0.25d0
- Im(1,2)=Im(1,2)+Ip*(-dc_norm(1,i)*dc_norm(2,i))* &
+ Im(1,2)=Im(1,2)+Ip(1)*(-dc_norm(1,i)*dc_norm(2,i))* &
vbld(i+1)*vbld(i+1)*0.25d0
- Im(1,3)=Im(1,3)+Ip*(-dc_norm(1,i)*dc_norm(3,i))* &
+ Im(1,3)=Im(1,3)+Ip(1)*(-dc_norm(1,i)*dc_norm(3,i))* &
vbld(i+1)*vbld(i+1)*0.25d0
- Im(2,3)=Im(2,3)+Ip*(-dc_norm(2,i)*dc_norm(3,i))* &
+ Im(2,3)=Im(2,3)+Ip(1)*(-dc_norm(2,i)*dc_norm(3,i))* &
vbld(i+1)*vbld(i+1)*0.25d0
- Im(2,2)=Im(2,2)+Ip*(1-dc_norm(2,i)*dc_norm(2,i))* &
+ Im(2,2)=Im(2,2)+Ip(1)*(1-dc_norm(2,i)*dc_norm(2,i))* &
vbld(i+1)*vbld(i+1)*0.25d0
- Im(3,3)=Im(3,3)+Ip*(1-dc_norm(3,i)*dc_norm(3,i))* &
+ Im(3,3)=Im(3,3)+Ip(1)*(1-dc_norm(3,i)*dc_norm(3,i))* &
vbld(i+1)*vbld(i+1)*0.25d0
enddo
if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
iti=iabs(itype(i,1))
inres=i+nres
- Im(1,1)=Im(1,1)+Isc(iti)*(1-dc_norm(1,inres)* &
+ Im(1,1)=Im(1,1)+Isc(iti,1)*(1-dc_norm(1,inres)* &
dc_norm(1,inres))*vbld(inres)*vbld(inres)
- Im(1,2)=Im(1,2)-Isc(iti)*(dc_norm(1,inres)* &
+ Im(1,2)=Im(1,2)-Isc(iti,1)*(dc_norm(1,inres)* &
dc_norm(2,inres))*vbld(inres)*vbld(inres)
- Im(1,3)=Im(1,3)-Isc(iti)*(dc_norm(1,inres)* &
+ Im(1,3)=Im(1,3)-Isc(iti,1)*(dc_norm(1,inres)* &
dc_norm(3,inres))*vbld(inres)*vbld(inres)
- Im(2,3)=Im(2,3)-Isc(iti)*(dc_norm(2,inres)* &
+ Im(2,3)=Im(2,3)-Isc(iti,1)*(dc_norm(2,inres)* &
dc_norm(3,inres))*vbld(inres)*vbld(inres)
- Im(2,2)=Im(2,2)+Isc(iti)*(1-dc_norm(2,inres)* &
+ Im(2,2)=Im(2,2)+Isc(iti,1)*(1-dc_norm(2,inres)* &
dc_norm(2,inres))*vbld(inres)*vbld(inres)
- Im(3,3)=Im(3,3)+Isc(iti)*(1-dc_norm(3,inres)* &
+ Im(3,3)=Im(3,3)+Isc(iti,1)*(1-dc_norm(3,inres)* &
dc_norm(3,inres))*vbld(inres)*vbld(inres)
endif
enddo
enddo
call vecpr(pr(1),v(1),vp)
do j=1,3
- L(j)=L(j)+mp*vp(j)
+ L(j)=L(j)+mp(1)*vp(j)
enddo
do j=1,3
pr(j)=0.5d0*dc(j,i)
enddo
call vecpr(pr(1),pp(1),vp)
do j=1,3
- L(j)=L(j)+Ip*vp(j)
+ L(j)=L(j)+Ip(1)*vp(j)
enddo
enddo
do j=1,3
! write (iout,*) "i",i," iti",iti," pr",(pr(j),j=1,3),
! & " v",(v(j),j=1,3)," vp",(vp(j),j=1,3)
do j=1,3
- L(j)=L(j)+msc(iabs(iti))*vp(j)
+ L(j)=L(j)+msc(iabs(iti),1)*vp(j)
enddo
! write (iout,*) "L",(l(j),j=1,3)
if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
enddo
call vecpr(dc(1,inres),d_t(1,inres),vp)
do j=1,3
- L(j)=L(j)+Isc(iti)*vp(j)
+ L(j)=L(j)+Isc(iti,1)*vp(j)
enddo
endif
do j=1,3
summas=0.0d0
do i=nnt,nct
if (i.lt.nct) then
- summas=summas+mp
+ summas=summas+mp(1)
do j=1,3
- vcm(j)=vcm(j)+mp*(vv(j)+0.5d0*d_t(j,i))
+ vcm(j)=vcm(j)+mp(1)*(vv(j)+0.5d0*d_t(j,i))
enddo
endif
- amas=msc(iabs(itype(i,1)))
+ amas=msc(iabs(itype(i,1)),1)
summas=summas+amas
if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
do j=1,3
enddo
! Load peptide group radii
do i=nnt,nct-1
- radius(i)=pstok
+ radius(i)=pstok(1)
enddo
! Load side chain radii
do i=nnt,nct
iti=itype(i,1)
- radius(i+nres)=restok(iti)
+ radius(i+nres)=restok(iti,1)
enddo
! do i=1,2*nres
! write (iout,*) "i",i," radius",radius(i)
projects / unres4.git / blobdiff