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SAXS cutoff correction
[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
963212c
..
4315d20
100644
(file)
--- a/
source/wham/src-M/parmread.F
+++ b/
source/wham/src-M/parmread.F
@@
-22,6
+22,7
@@
C
include 'COMMON.SCROT'
include 'COMMON.FREE'
include 'COMMON.CONTROL'
include 'COMMON.SCROT'
include 'COMMON.FREE'
include 'COMMON.CONTROL'
+ include 'COMMON.LANGEVIN'
character*1 t1,t2,t3
character*1 onelett(4) /"G","A","P","D"/
character*1 toronelet(-2:2) /"p","a","G","A","P"/
character*1 t1,t2,t3
character*1 onelett(4) /"G","A","P","D"/
character*1 toronelet(-2:2) /"p","a","G","A","P"/
@@
-35,7
+36,6
@@
C
external ilen
character*16 key
integer iparm
external ilen
character*16 key
integer iparm
- double precision ip,mp
character*6 res1
C
C Body
character*6 res1
C
C Body
@@
-140,6
+140,7
@@
c
wvdwpp=ww(16)
wbond=ww(18)
wsccor=ww(19)
wvdwpp=ww(16)
wbond=ww(18)
wsccor=ww(19)
+ wsaxs=ww(26)
endif
endif
@@
-212,10
+213,10
@@
c Read the virtual-bond parameters, masses, and moments of inertia
c and Stokes' radii of the peptide group and side chains
c
#ifdef CRYST_BOND
c and Stokes' radii of the peptide group and side chains
c
#ifdef CRYST_BOND
- read (ibond,*) vbldp0,vbldpdum,akp
+ read (ibond,*) vbldp0,vbldpdum,akp,mp,ip,pstok
do i=1,ntyp
nbondterm(i)=1
do i=1,ntyp
nbondterm(i)=1
- read (ibond,*) vbldsc0(1,i),aksc(1,i)
+ read (ibond,*) vbldsc0(1,i),aksc(1,i),msc(i),isc(i),restok(i)
dsc(i) = vbldsc0(1,i)
if (i.eq.10) then
dsc_inv(i)=0.0D0
dsc(i) = vbldsc0(1,i)
if (i.eq.10) then
dsc_inv(i)=0.0D0
@@
-224,10
+225,10
@@
c
endif
enddo
#else
endif
enddo
#else
- read (ibond,*) ijunk,vbldp0,vbldpdum,akp,rjunk
+ read (ibond,*) ijunk,vbldp0,vbldpdum,akp,rjunk,mp,ip,pstok
do i=1,ntyp
read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),
do i=1,ntyp
read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),
- & j=1,nbondterm(i))
+ & j=1,nbondterm(i)),msc(i),isc(i),restok(i)
dsc(i) = vbldsc0(1,i)
if (i.eq.10) then
dsc_inv(i)=0.0D0
dsc(i) = vbldsc0(1,i)
if (i.eq.10) then
dsc_inv(i)=0.0D0