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Fixed the homology gradient in finegrain mode
[unres.git]
/
source
/
wham
/
src
/
cxread.F
diff --git
a/source/wham/src/cxread.F
b/source/wham/src/cxread.F
index
65372e3
..
7c7ae50
100644
(file)
--- a/
source/wham/src/cxread.F
+++ b/
source/wham/src/cxread.F
@@
-5,6
+5,7
@@
include 'DIMENSIONS.FREE'
integer MaxTraj
parameter (MaxTraj=2050)
include 'DIMENSIONS.FREE'
integer MaxTraj
parameter (MaxTraj=2050)
+ include 'COMMON.CONTROL'
include 'COMMON.CHAIN'
include 'COMMON.INTERACT'
include 'COMMON.NAMES'
include 'COMMON.CHAIN'
include 'COMMON.INTERACT'
include 'COMMON.NAMES'
@@
-70,11
+71,19
@@
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)
enddo
call xdrfint_(ixdrf, nprop, iret)
- if (umbrella(iparm) .or. read_iset(iparm) .or. hamil_rep)
+ if (umbrella(iparm) .or. homol_nset.gt.1 .or. read_iset(iparm)
+ & .or. hamil_rep)
& call xdrfint(ixdrf, iset, iret)
do i=1,nprop
call xdrffloat_(ixdrf, rprop(i), iret)
& call xdrfint(ixdrf, iset, iret)
do i=1,nprop
call xdrffloat_(ixdrf, rprop(i), iret)
@@
-96,8
+105,16
@@
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
@@
-109,7
+126,8
@@
c write (iout,*) "nprop",nprop
nprop_prev=nprop
endif
call flush(iout)
nprop_prev=nprop
endif
call flush(iout)
- if (umbrella(iparm) .or. read_iset(iparm) .or. hamil_rep)
+ if (umbrella(iparm) .or. homol_nset.gt.1 .or. read_iset(iparm)
+ & .or. hamil_rep)
& call xdrfint(ixdrf, iset, iret)
do i=1,nprop
call xdrffloat(ixdrf, rprop(i), iret)
& call xdrfint(ixdrf, iset, iret)
do i=1,nprop
call xdrffloat(ixdrf, rprop(i), iret)
@@
-239,7
+257,7
@@
c write (iout,*) "Opening file ",
c & bprotfile_temp(:ilen(bprotfile_temp))
islice1=islice
endif
c & bprotfile_temp(:ilen(bprotfile_temp))
islice1=islice
endif
- if (umbrella(iparm)) then
+ if (umbrella(iparm) .or. homol_nset.gt.1) then
write(ientout,rec=ll(islice))
& ((xoord(l,k),l=1,3),k=1,nres),
& ((xoord(l,k),l=1,3),k=nres+1,nres+nct-nnt+1),
write(ientout,rec=ll(islice))
& ((xoord(l,k),l=1,3),k=1,nres),
& ((xoord(l,k),l=1,3),k=nres+1,nres+nct-nnt+1),
@@
-262,6
+280,8
@@
c & bprotfile_temp(:ilen(bprotfile_temp))
& iR,iib,iparm
endif
#ifdef DEBUG
& iR,iib,iparm
endif
#ifdef DEBUG
+ write (iout,*) " constr_homology",constr_homology,
+ & " ll",ll(islice)," iset",iset
call int_from_cart1(.false.)
write (iout,*) "Writing conformation, record",ll(islice)
write (iout,*) "Cartesian coordinates"
call int_from_cart1(.false.)
write (iout,*) "Writing conformation, record",ll(islice)
write (iout,*) "Cartesian coordinates"