end subroutine sc_angular
!-----------------------------------------------------------------------------
! initialize_p.F
+ subroutine sc_angular_nucl
+! Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
+! om12. Called by ebp, egb, and egbv.
+! use calc_data
+! implicit none
+! include 'COMMON.CALC'
+! include 'COMMON.IOUNITS'
+ use comm_locel
+ use calc_data_nucl
+ erij(1)=xj*rij
+ erij(2)=yj*rij
+ erij(3)=zj*rij
+ om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
+ om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
+ om12=dxi*dxj+dyi*dyj+dzi*dzj
+ chiom12=chi12*om12
+! Calculate eps1(om12) and its derivative in om12
+ faceps1=1.0D0-om12*chiom12
+ faceps1_inv=1.0D0/faceps1
+ eps1=dsqrt(faceps1_inv)
+! Following variable is eps1*deps1/dom12
+ eps1_om12=faceps1_inv*chiom12
+! diagnostics only
+! faceps1_inv=om12
+! eps1=om12
+! eps1_om12=1.0d0
+! write (iout,*) "om12",om12," eps1",eps1
+! Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
+! and om12.
+ om1om2=om1*om2
+ chiom1=chi1*om1
+ chiom2=chi2*om2
+ facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
+ sigsq=1.0D0-facsig*faceps1_inv
+ sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
+ sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
+ sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
+ chipom1=chip1*om1
+ chipom2=chip2*om2
+ chipom12=chip12*om12
+ facp=1.0D0-om12*chipom12
+ facp_inv=1.0D0/facp
+ facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
+! write (iout,*) "chipom1",chipom1," chipom2",chipom2,
+! & " chipom12",chipom12," facp",facp," facp_inv",facp_inv
+! Following variable is the square root of eps2
+ eps2rt=1.0D0-facp1*facp_inv
+! Following three variables are the derivatives of the square root of eps
+! in om1, om2, and om12.
+ eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
+ eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
+ eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
+! Evaluate the "asymmetric" factor in the VDW constant, eps3
+ eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
+! write (iout,*) "eps2rt",eps2rt," eps3rt",eps3rt
+! write (iout,*) "eps2rt_om1",eps2rt_om1," eps2rt_om2",eps2rt_om2,
+! & " eps2rt_om12",eps2rt_om12
+! Calculate whole angle-dependent part of epsilon and contributions
+! to its derivatives
+ return
+ end subroutine sc_angular_nucl
+
!-----------------------------------------------------------------------------
subroutine int_bounds(total_ints,lower_bound,upper_bound)
! implicit real*8 (a-h,o-z)
endif
endif
do i=1,nres-1
+ if (molnum(i).ne.1) cycle
!in wham do i=1,nres
iti=itype(i,1)
if ((dist(i,i+1).lt.2.0D0 .or. dist(i,i+1).gt.5.0D0).and.&
di=dist(i,nres+i)
!#ifndef WHAM_RUN
! 10/03/12 Adam: Correction for zero SC-SC bond length
+
if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1 .and. di.eq.0.0d0) &
- di=dsc(itype(i,1))
+ di=dsc(itype(i,molnum(i)))
vbld(i+nres)=di
if (itype(i,1).ne.10) then
vbld_inv(i+nres)=1.0d0/di
alph(i)=alpha(nres+i,i,nres2+2)
omeg(i)=beta(nres+i,i,nres2+2,i+1)
endif
+ if (iti.ne.0) then
if(me.eq.king.or..not.out1file)then
if (lprn) &
write (iout,'(a3,i4,7f10.3)') restyp(iti,1),i,vbld(i),&
rad2deg*theta(i),rad2deg*phi(i),dsc(iti),vbld(nres+i),&
rad2deg*alph(i),rad2deg*omeg(i)
endif
+ else
+ if(me.eq.king.or..not.out1file)then
+ if (lprn) &
+ write (iout,'(a3,i4,7f10.3)') restyp(iti,1),i,vbld(i),&
+ rad2deg*theta(i),rad2deg*phi(i),dsc(iti+1),vbld(nres+i),&
+ rad2deg*alph(i),rad2deg*omeg(i)
+ endif
+ endif
enddo
else if (lprn) then
do i=2,nres
integer :: i,j,ires,nscat
real(kind=8),dimension(3,20) :: sccor
real(kind=8) :: sccmj
- print *,"I am in sccenter",ires,nscat
+! print *,"I am in sccenter",ires,nscat
do j=1,3
sccmj=0.0D0
do i=1,nscat
- sccmj=sccmj+sccor(j,i)
+ sccmj=sccmj+sccor(j,i)
+!C print *,"insccent", ires,sccor(j,i)
enddo
dc(j,ires)=sccmj/nscat
enddo
projects / unres4.git / blobdiff