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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
2d963b3
..
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
@@
-125,7
+125,7
@@
be1=rad2deg*beta(nres+i,i,nres2+2,i+1)
alfai=0.0D0
if (i.gt.2) alfai=rad2deg*alpha(i-2,i-1,i)
be1=rad2deg*beta(nres+i,i,nres2+2,i+1)
alfai=0.0D0
if (i.gt.2) alfai=rad2deg*alpha(i-2,i-1,i)
- write (iout,1212) restyp(itype(i,1)),i,dist(i-1,i),&
+ write (iout,1212) restyp(itype(i,1),1),i,dist(i-1,i),&
alfai,be,dist(nres+i,i),rad2deg*alpha(nres+i,i,nres2+2),be1
enddo
1212 format (a3,'(',i3,')',2(f10.5,2f10.2))
alfai,be,dist(nres+i,i),rad2deg*alpha(nres+i,i,nres2+2),be1
enddo
1212 format (a3,'(',i3,')',2(f10.5,2f10.2))
@@
-529,7
+529,7
@@
enddo
if (lprn) then
do i=2,nres
enddo
if (lprn) then
do i=2,nres
- write (iout,1212) restyp(itype(i,1)),i,vbld(i),&
+ write (iout,1212) restyp(itype(i,1),1),i,vbld(i),&
rad2deg*theta(i),rad2deg*phi(i),vbld(nres+i),&
rad2deg*alph(i),rad2deg*omeg(i)
enddo
rad2deg*theta(i),rad2deg*phi(i),vbld(nres+i),&
rad2deg*alph(i),rad2deg*omeg(i)
enddo
@@
-566,11
+566,11
@@
print *,'dv=',dv
do 10 it=1,1
if (it.eq.10) goto 10
print *,'dv=',dv
do 10 it=1,1
if (it.eq.10) goto 10
- open (20,file=restyp(it)//'_distr.sdc',status='unknown')
+ open (20,file=restyp(it,1)//'_distr.sdc',status='unknown')
call gen_side(it,90.0D0 * deg2rad,al,om,fail)
close (20)
goto 10
call gen_side(it,90.0D0 * deg2rad,al,om,fail)
close (20)
goto 10
- open (20,file=restyp(it)//'_distr1.sdc',status='unknown')
+ open (20,file=restyp(it,1)//'_distr1.sdc',status='unknown')
do i=0,90
do j=0,72
prob(j,i)=0.0D0
do i=0,90
do j=0,72
prob(j,i)=0.0D0
@@
-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
@@
-2916,18
+2918,27
@@
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) &
if(me.eq.king.or..not.out1file)then
if (lprn) &
- write (iout,'(a3,i4,7f10.3)') restyp(iti),i,vbld(i),&
+ 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
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
iti=itype(i,1)
if(me.eq.king.or..not.out1file) &
enddo
else if (lprn) then
do i=2,nres
iti=itype(i,1)
if(me.eq.king.or..not.out1file) &
- write (iout,'(a3,i4,7f10.3)') restyp(iti),i,dist(i,i-1),&
+ write (iout,'(a3,i4,7f10.3)') restyp(iti,1),i,dist(i,i-1),&
rad2deg*theta(i),rad2deg*phi(i)
enddo
endif
rad2deg*theta(i),rad2deg*phi(i)
enddo
endif
@@
-3024,7
+3035,7
@@
do i=2,nres
iti=itype(i,1)
if(me.eq.king.or..not.out1file) &
do i=2,nres
iti=itype(i,1)
if(me.eq.king.or..not.out1file) &
- write (iout,'(a3,i4,3f10.5)') restyp(iti),i,xxref(i),&
+ write (iout,'(a3,i4,3f10.5)') restyp(iti,1),i,xxref(i),&
yyref(i),zzref(i)
enddo
endif
yyref(i),zzref(i)
enddo
endif
@@
-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
@@
-3497,7
+3510,7
@@
write (iout,100)
do i=1,nres
write (iout,100)
do i=1,nres
- write (iout,110) restyp(itype(i,1)),i,c(1,i),c(2,i),&
+ write (iout,110) restyp(itype(i,1),1),i,c(1,i),c(2,i),&
c(3,i),c(1,nres+i),c(2,nres+i),c(3,nres+i)
enddo
100 format (//' alpha-carbon coordinates ',&
c(3,i),c(1,nres+i),c(2,nres+i),c(3,nres+i)
enddo
100 format (//' alpha-carbon coordinates ',&