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prng and not prng_32 for gfortran
[unres.git]
/
source
/
unres
/
src_MD
/
geomout.F
diff --git
a/source/unres/src_MD/geomout.F
b/source/unres/src_MD/geomout.F
index
29e3529
..
fff3d14
100644
(file)
--- a/
source/unres/src_MD/geomout.F
+++ b/
source/unres/src_MD/geomout.F
@@
-110,7
+110,8
@@
cmodel write (iunit,'(a5,i6)') 'MODEL',1
write (iunit,30) ica(nct),ica(nct)+1
endif
do i=1,nss
write (iunit,30) ica(nct),ica(nct)+1
endif
do i=1,nss
- write (iunit,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1
+c trzeba uporzdkowac
+c write (iunit,30) ica(ihpb(i))+1,ica(jhpb(i))+1
enddo
write (iunit,'(a6)') 'ENDMDL'
10 FORMAT ('ATOM',I7,' CA ',A3,I6,4X,3F8.3,f15.3)
enddo
write (iunit,'(a6)') 'ENDMDL'
10 FORMAT ('ATOM',I7,' CA ',A3,I6,4X,3F8.3,f15.3)
@@
-130,7
+131,7
@@
C format.
include 'COMMON.IOUNITS'
include 'COMMON.HEADER'
include 'COMMON.SBRIDGE'
include 'COMMON.IOUNITS'
include 'COMMON.HEADER'
include 'COMMON.SBRIDGE'
- character*50 tytul,fd
+ character*32 tytul,fd
character*3 zahl
character*6 res_num,pom,ucase
#ifdef AIX
character*3 zahl
character*6 res_num,pom,ucase
#ifdef AIX
@@
-444,6
+445,12
@@
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,