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adding ebend_nucl to UCGM+some further reading
[unres4.git]
/
source
/
unres
/
geometry.f90
diff --git
a/source/unres/geometry.f90
b/source/unres/geometry.f90
index
038dede
..
6895472
100644
(file)
--- a/
source/unres/geometry.f90
+++ b/
source/unres/geometry.f90
@@
-1,4
+1,4
@@
- module geometry
+ module geometry
!-----------------------------------------------------------------------------
use io_units
use names
!-----------------------------------------------------------------------------
use io_units
use names
@@
-2851,6
+2851,7
@@
endif
endif
do i=1,nres-1
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.&
!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.&
@@
-2903,8
+2904,9
@@
di=dist(i,nres+i)
!#ifndef WHAM_RUN
! 10/03/12 Adam: Correction for zero SC-SC bond length
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) &
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
vbld(i+nres)=di
if (itype(i,1).ne.10) then
vbld_inv(i+nres)=1.0d0/di
@@
-2916,12
+2918,21
@@
alph(i)=alpha(nres+i,i,nres2+2)
omeg(i)=beta(nres+i,i,nres2+2,i+1)
endif
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
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
enddo
else if (lprn) then
do i=2,nres
@@
-3039,10
+3050,12
@@
integer :: i,j,ires,nscat
real(kind=8),dimension(3,20) :: sccor
real(kind=8) :: sccmj
integer :: i,j,ires,nscat
real(kind=8),dimension(3,20) :: sccor
real(kind=8) :: sccmj
+! print *,"I am in sccenter",ires,nscat
do j=1,3
sccmj=0.0D0
do i=1,nscat
do j=1,3
sccmj=0.0D0
do i=1,nscat
- sccmj=sccmj+sccor(j,i)
+ sccmj=sccmj+sccor(j,i)
+ print *,"insccent", ires,sccor(j,i)
enddo
dc(j,ires)=sccmj/nscat
enddo
enddo
dc(j,ires)=sccmj/nscat
enddo