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cluster wham test homo small memory single sco
[unres.git]
/
source
/
wham
/
src-M
/
parmread.F
diff --git
a/source/wham/src-M/parmread.F
b/source/wham/src-M/parmread.F
index
87be54f
..
4f5ae04
100644
(file)
--- a/
source/wham/src-M/parmread.F
+++ b/
source/wham/src-M/parmread.F
@@
-70,6
+70,11
@@
c If reading not own parameters, skip assignment
call reada(controlcard,"BTRISS",btriss,0.02D0)
call reada(controlcard,"CTRISS",ctriss,1.0D0)
dyn_ss=(index(controlcard,'DYN_SS').gt.0)
call reada(controlcard,"BTRISS",btriss,0.02D0)
call reada(controlcard,"CTRISS",ctriss,1.0D0)
dyn_ss=(index(controlcard,'DYN_SS').gt.0)
+ write(iout,*) "ATRISS",atriss
+ write(iout,*) "BTRISS",btriss
+ write(iout,*) "CTRISS",ctriss
+ write(iout,*) "DTRISS",dtriss
+
C do i=1,maxres
C dyn_ss_mask(i)=.false.
C enddo
C do i=1,maxres
C dyn_ss_mask(i)=.false.
C enddo
@@
-136,6
+141,7
@@
c
wbond=ww(18)
wsccor=ww(19)
whpb=ww(15)
wbond=ww(18)
wsccor=ww(19)
whpb=ww(15)
+ wstrain=ww(15)
endif
call card_concat(controlcard,.false.)
endif
call card_concat(controlcard,.false.)
@@
-389,7
+395,7
@@
C
enddo
enddo
enddo
enddo
enddo
enddo
- write (iout,*) "KURWA1"
+C write (iout,*) "KURWA1"
do iblock=1,2
do i=0,nthetyp
do j=-nthetyp,nthetyp
do iblock=1,2
do i=0,nthetyp
do j=-nthetyp,nthetyp
@@
-413,7
+419,7
@@
C
enddo
enddo
enddo
enddo
enddo
enddo
- write(iout,*) "KURWA1.1"
+C write(iout,*) "KURWA1.1"
C
C For dummy ends assign glycine-type coefficients of theta-only terms; the
C coefficients of theta-and-gamma-dependent terms are zero.
C
C For dummy ends assign glycine-type coefficients of theta-only terms; the
C coefficients of theta-and-gamma-dependent terms are zero.
@@
-433,7
+439,7
@@
C
aa0thet(nthetyp+1,i,nthetyp+1,iblock)=0.0d0
enddo
enddo
aa0thet(nthetyp+1,i,nthetyp+1,iblock)=0.0d0
enddo
enddo
- write(iout,*) "KURWA1.5"
+C write(iout,*) "KURWA1.5"
C Substitution for D aminoacids from symmetry.
do iblock=1,2
do i=-nthetyp,0
C Substitution for D aminoacids from symmetry.
do iblock=1,2
do i=-nthetyp,0
@@
-512,7
+518,7
@@
C
call flush(iout)
endif
#endif
call flush(iout)
endif
#endif
- write(iout,*) 'KURWA2'
+C write(iout,*) 'KURWA2'
#ifdef CRYST_SC
C
C Read the parameters of the probability distribution/energy expression
#ifdef CRYST_SC
C
C Read the parameters of the probability distribution/energy expression
@@
-620,7
+626,7
@@
C
enddo
#endif
close(irotam)
enddo
#endif
close(irotam)
- write (iout,*) 'KURWAKURWA'
+C write (iout,*) 'KURWAKURWA'
#ifdef CRYST_TOR
C
C Read torsional parameters in old format
#ifdef CRYST_TOR
C
C Read torsional parameters in old format
@@
-1274,7
+1280,7
@@
C V3SS = 13.7d0
write (iout,*) dyn_ss,'dyndyn'
if (dyn_ss) then
ss_depth=ebr/wsc-0.25*eps(1,1)
write (iout,*) dyn_ss,'dyndyn'
if (dyn_ss) then
ss_depth=ebr/wsc-0.25*eps(1,1)
- write(iout,*) akcm,whpb,wsc,'KURWA'
+C write(iout,*) akcm,whpb,wsc,'KURWA'
Ht=Ht/wsc-0.25*eps(1,1)
akcm=akcm*whpb/wsc
Ht=Ht/wsc-0.25*eps(1,1)
akcm=akcm*whpb/wsc