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ctest dock wham ref value
[unres.git]
/
source
/
unres
/
src_MD-M
/
geomout.F
diff --git
a/source/unres/src_MD-M/geomout.F
b/source/unres/src_MD-M/geomout.F
index
6fd71c5
..
6f598fd
100644
(file)
--- a/
source/unres/src_MD-M/geomout.F
+++ b/
source/unres/src_MD-M/geomout.F
@@
-97,7
+97,7
@@
cmodel write (iunit,'(a5,i6)') 'MODEL',1
ires=0
do i=nnt,nct
iti=itype(i)
ires=0
do i=nnt,nct
iti=itype(i)
- if (iti.eq.21) then
+ if (iti.eq.ntyp1) then
ichain=ichain+1
ires=0
write (iunit,'(a)') 'TER'
ichain=ichain+1
ires=0
write (iunit,'(a)') 'TER'
@@
-117,12
+117,12
@@
cmodel write (iunit,'(a5,i6)') 'MODEL',1
enddo
write (iunit,'(a)') 'TER'
do i=nnt,nct-1
enddo
write (iunit,'(a)') 'TER'
do i=nnt,nct-1
- if (itype(i).eq.21) cycle
- if (itype(i).eq.10 .and. itype(i+1).ne.21) then
+ if (itype(i).eq.ntyp1) cycle
+ if (itype(i).eq.10 .and. itype(i+1).ne.ntyp1) then
write (iunit,30) ica(i),ica(i+1)
write (iunit,30) ica(i),ica(i+1)
- else if (itype(i).ne.10 .and. itype(i+1).ne.21) then
+ else if (itype(i).ne.10 .and. itype(i+1).ne.ntyp1) then
write (iunit,30) ica(i),ica(i+1),ica(i)+1
write (iunit,30) ica(i),ica(i+1),ica(i)+1
- else if (itype(i).ne.10 .and. itype(i+1).eq.21) then
+ else if (itype(i).ne.10 .and. itype(i+1).eq.ntyp1) then
write (iunit,30) ica(i),ica(i)+1
endif
enddo
write (iunit,30) ica(i),ica(i)+1
endif
enddo
@@
-210,6
+210,7
@@
c------------------------------------------------------------------------
include 'COMMON.INTERACT'
include 'COMMON.NAMES'
include 'COMMON.GEO'
include 'COMMON.INTERACT'
include 'COMMON.NAMES'
include 'COMMON.GEO'
+ include 'COMMON.TORSION'
write (iout,'(/a)') 'Geometry of the virtual chain.'
write (iout,'(7a)') ' Res ',' d',' Theta',
& ' Phi',' Dsc',' Alpha',' Omega'
write (iout,'(/a)') 'Geometry of the virtual chain.'
write (iout,'(7a)') ' Res ',' d',' Theta',
& ' Phi',' Dsc',' Alpha',' Omega'
@@
-422,6
+423,7
@@
c-----------------------------------------------------------------
include 'COMMON.SBRIDGE'
include 'COMMON.DISTFIT'
include 'COMMON.MD'
include 'COMMON.SBRIDGE'
include 'COMMON.DISTFIT'
include 'COMMON.MD'
+ include 'COMMON.REMD'
include 'COMMON.SETUP'
integer itime
double precision energia(0:n_ene)
include 'COMMON.SETUP'
integer itime
double precision energia(0:n_ene)
@@
-465,6
+467,12
@@
c-----------------------------------------------------------------
line2=' '
endif
if (print_compon) then
line2=' '
endif
if (print_compon) then
+ if(itime.eq.0) then
+ write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
+ & ",20a12)"
+ write (istat,format) "#","",
+ & (ename(print_order(i)),i=1,nprint_ene)
+ endif
write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
& ",20f12.3)"
write (istat,format) line1,line2,
write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
& ",20f12.3)"
write (istat,format) line1,line2,