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intoduction of quartic restrains in multichain, bugfix in single chain
[unres.git]
/
source
/
wham
/
src
/
cxread.F
diff --git
a/source/wham/src/cxread.F
b/source/wham/src/cxread.F
index
65372e3
..
a662f7a
100644
(file)
--- a/
source/wham/src/cxread.F
+++ b/
source/wham/src/cxread.F
@@
-70,8
+70,15
@@
c print *,"bumbum"
write (iout,*) "ruconst",ruconst," rt_bath",rt_bath," nss",nss
#endif
do j=1,nss
write (iout,*) "ruconst",ruconst," rt_bath",rt_bath," nss",nss
#endif
do j=1,nss
+ if (dyn_ss) then
+ call xdrfint_(ixdrf, idssb(j), iret)
+ call xdrfint_(ixdrf, jdssb(j), iret)
+ idssb(j)=idssb(j)-nres
+ jdssb(j)=jdssb(j)-nres
+ else
call xdrfint_(ixdrf, ihpb(j), iret)
call xdrfint_(ixdrf, jhpb(j), iret)
call xdrfint_(ixdrf, ihpb(j), iret)
call xdrfint_(ixdrf, jhpb(j), iret)
+ endif
enddo
call xdrfint_(ixdrf, nprop, iret)
if (umbrella(iparm) .or. read_iset(iparm) .or. hamil_rep)
enddo
call xdrfint_(ixdrf, nprop, iret)
if (umbrella(iparm) .or. read_iset(iparm) .or. hamil_rep)
@@
-96,8
+103,16
@@
c print *,"bumbum"
write (iout,*) "ruconst",ruconst," rt_bath",rt_bath," nss",nss
#endif
do j=1,nss
write (iout,*) "ruconst",ruconst," rt_bath",rt_bath," nss",nss
#endif
do j=1,nss
+ if (dyn_ss) then
+ call xdrfint(ixdrf, idssb(j), iret)
+ call xdrfint(ixdrf, jdssb(j), iret)
+cc idssb(j)=idssb(j)-nres
+cc jdssb(j)=jdssb(j)-nres
+cc write(iout,*) idssb(j),jdssb(j)
+ else
call xdrfint(ixdrf, ihpb(j), iret)
call xdrfint(ixdrf, jhpb(j), iret)
call xdrfint(ixdrf, ihpb(j), iret)
call xdrfint(ixdrf, jhpb(j), iret)
+ endif
enddo
call xdrfint(ixdrf, nprop, iret)
c write (iout,*) "nprop",nprop
enddo
call xdrfint(ixdrf, nprop, iret)
c write (iout,*) "nprop",nprop