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Adding MARTINI
[unres4.git]
/
source
/
wham
/
io_database.F90
diff --git
a/source/wham/io_database.F90
b/source/wham/io_database.F90
index
c28ad78
..
41deaff
100644
(file)
--- a/
source/wham/io_database.F90
+++ b/
source/wham/io_database.F90
@@
-543,6
+543,7
@@
write(iout,*) "end of read database"
#else
print *,"before xdrf3dcoord"
call xdrf3dfcoord(ixdrf, xoord, itmp, prec, iret)
#else
print *,"before xdrf3dcoord"
call xdrf3dfcoord(ixdrf, xoord, itmp, prec, iret)
+ print *,"after xdrf3dcoord", iret
#endif
#ifdef DEBUG
write (iout,'(10f8.3)') ((xoord(j,i),j=1,3),i=1,2*nres+2)
#endif
#ifdef DEBUG
write (iout,'(10f8.3)') ((xoord(j,i),j=1,3),i=1,2*nres+2)
@@
-1501,6
+1502,11
@@
write(iout,*) "end of read database"
endif
enddo
do j=3,nres
endif
enddo
do j=3,nres
+ mnum=molnum(j)
+ itj=itype(j,mnum)
+ if (itype(j,mnum).eq.ntyp1_molec(mnum)) cycle
+ if (itype(j-1,mnum).eq.ntyp1_molec(mnum)) cycle
+ if (itype(j-2,mnum).eq.ntyp1_molec(mnum)) cycle
if (theta(j).le.0.0d0) then
if (iprint.gt.0) &
write (iout,*) "Zero theta angle(s) in conformation",ii
if (theta(j).le.0.0d0) then
if (iprint.gt.0) &
write (iout,*) "Zero theta angle(s) in conformation",ii