saxs SCAL_RAD input parameter

diff --git a/source/cluster/wham/src-M/COMMON.CONTROL b/source/cluster/wham/src-M/COMMON.CONTROL
index bc4444e..1a6299f 100644 (file)
--- a/source/cluster/wham/src-M/COMMON.CONTROL
+++ b/source/cluster/wham/src-M/COMMON.CONTROL
@@ -6,7 +6,7 @@
       real*8 waga_homology
       real*8 waga_dist, waga_angle, waga_theta, waga_d, dist_cut,
      &  dist2_cut
-      real*8 Psaxs(maxsaxs),distsaxs(maxsaxs),CSAXS(3,maxsaxs)
+      real*8 Psaxs(maxsaxs),distsaxs(maxsaxs),CSAXS(3,maxsaxs),scal_rad
       logical refstr,pdbref,punch_dist,print_dist,caonly,lside,
      & lprint_cart,lprint_int,from_cart,efree,from_bx,from_cx,
      & with_dihed_constr,with_theta_constr,out1file,
@@ -24,4 +24,4 @@
      & waga_dist,waga_angle,waga_theta,waga_d,dist_cut,dist2_cut,
      & iset,ihset,l_homo(max_template,maxdim),
      & print_homology_restraints,print_homology_models
-      common /saxsretr/ Psaxs,distsaxs,csaxs,nsaxs,saxs_mode
+      common /saxsretr/ Psaxs,distsaxs,csaxs,scal_rad,nsaxs,saxs_mode

diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F
index 340af75..55cc7a1 100644 (file)
--- a/source/cluster/wham/src-M/energy_p_new.F
+++ b/source/cluster/wham/src-M/energy_p_new.F
@@ -9806,7 +9806,8 @@ c SC SC
            enddo ! k
 #else
            dijCACA=dist(i,j)
-           sigma2CACA=0.25d0/(restok(itype(j))**2+restok(itype(i))**2)
+           sigma2CACA=scal_rad**2*0.25d0/
+     &        (restok(itype(j))**2+restok(itype(i))**2)
            do k=1,nsaxs
              dk = distsaxs(k)
              expCACA = dexp(-0.5d0*sigma2CACA*(dijCACA-dk)**2)

diff --git a/source/cluster/wham/src-M/readrtns.F b/source/cluster/wham/src-M/readrtns.F
index 6bb388a..e5c31cf 100644 (file)
--- a/source/cluster/wham/src-M/readrtns.F
+++ b/source/cluster/wham/src-M/readrtns.F
@@ -130,8 +130,9 @@ C long axis of side chain
      & index(controlcard,"PRINT_HOMOLOGY_MODELS").gt.0
       call readi(controlcard,'NSAXS',nsaxs,0)
       call readi(controlcard,'SAXS_MODE',saxs_mode,0)
+      call reada(controlcard,'SCAL_RAD',scal_rad,1.0d0)
       write (iout,*) "Number of SAXS restraints",NSAXS," SAXS_MODE",
-     &   SAXS_MODE
+     &   SAXS_MODE," SCAL_RAD",scal_rad
       if (min_var) iopt=1
       return
       end

diff --git a/source/unres/src_MD-M/COMMON.CONTROL b/source/unres/src_MD-M/COMMON.CONTROL
index be1739c..4de9697 100644 (file)
--- a/source/unres/src_MD-M/COMMON.CONTROL
+++ b/source/unres/src_MD-M/COMMON.CONTROL
@@ -3,7 +3,7 @@
      & constr_homology,homol_nset,nsaxs,saxs_mode
       real*8 waga_homology
       real*8 waga_dist, waga_angle, waga_theta, waga_d, dist_cut,
-     &  dist2_cut
+     &  dist2_cut, scal_rad
       real*8 Psaxs(maxsaxs),distsaxs(maxsaxs),CSAXS(3,maxsaxs)
       logical minim,refstr,pdbref,outpdb,outmol2,overlapsc,energy_dec,
      &                 sideadd,lsecondary,read_cart,unres_pdb,
@@ -19,6 +19,6 @@
      & constr_homology,homol_nset,read2sigma,start_from_model
       common /homol/ waga_homology(maxprocs/20),
      & waga_dist, waga_angle, waga_theta, waga_d, dist_cut,dist2_cut
-      common /saxsretr/ Psaxs,distsaxs,csaxs,nsaxs,saxs_mode
+      common /saxsretr/ Psaxs,distsaxs,csaxs,scal_rad,nsaxs,saxs_mode
 C... minim = .true. means DO minimization.
 C... energy_dec = .true. means print energy decomposition matrix

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index 205f78a..7a158ed 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -11177,7 +11177,8 @@ c SC SC
            enddo ! k
 #else
            dijCACA=dist(i,j)
-           sigma2CACA=0.25d0/(restok(itype(j))**2+restok(itype(i))**2)
+           sigma2CACA=scal_rad**2*0.25d0/
+     &        (restok(itype(j))**2+restok(itype(i))**2)
            do k=1,nsaxs
              dk = distsaxs(k)
              expCACA = dexp(-0.5d0*sigma2CACA*(dijCACA-dk)**2)

diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F
index f18e6eb..5b71db2 100644 (file)
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -101,8 +101,9 @@ C Set up the time limit (caution! The time must be input in minutes!)
       write (iout,*) "constr_dist",constr_dist
       call readi(controlcard,'NSAXS',nsaxs,0)
       call readi(controlcard,'SAXS_MODE',saxs_mode,0)
+      call reada(controlcard,'SCAL_RAD',scal_rad,1.0d0)
       write (iout,*) "Number of SAXS restraints",NSAXS," SAXS_MODE",
-     &   SAXS_MODE
+     &   SAXS_MODE," SCAL_RAD",scal_rad
       call readi(controlcard,'CONSTR_HOMOL',constr_homology,0)
       call readi(controlcard,'SYM',symetr,1)
       call reada(controlcard,'TIMLIM',timlim,960.0D0) ! default 16 hours

diff --git a/source/wham/src-M/COMMON.CONTROL b/source/wham/src-M/COMMON.CONTROL
index 8c940ab..9c2ac68 100644 (file)
--- a/source/wham/src-M/COMMON.CONTROL
+++ b/source/wham/src-M/COMMON.CONTROL
@@ -5,7 +5,7 @@
       real*8 waga_homology
       real*8 waga_dist, waga_angle, waga_theta, waga_d, dist_cut,
      &  dist2_cut
-      real*8 Psaxs(maxsaxs),distsaxs(maxsaxs),CSAXS(3,maxsaxs)
+      real*8 Psaxs(maxsaxs),distsaxs(maxsaxs),CSAXS(3,maxsaxs),scal_rad
       logical refstr,pdbref,punch_dist,print_rms,caonly,verbose,
      & merge_helices,bxfile,cxfile,histfile,entfile,zscfile,
      & rmsrgymap,with_dihed_constr,check_conf,histout,out1file,
@@ -21,4 +21,4 @@
       common /homol/  waga_homology(maxR),
      & waga_dist,waga_angle,waga_theta,waga_d,dist_cut,dist2_cut,
      & iset,ihset,l_homo(max_template,maxdim)
-      common /saxsretr/ Psaxs,distsaxs,csaxs,nsaxs,saxs_mode
+      common /saxsretr/ Psaxs,distsaxs,csaxs,scal_rad,nsaxs,saxs_mode

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index de97b0b..fdc98e4 100644 (file)
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -8795,7 +8795,8 @@ c SC SC
            enddo ! k
 #else
            dijCACA=dist(i,j)
-           sigma2CACA=0.25d0/(restok(itype(j))**2+restok(itype(i))**2)
+           sigma2CACA=scal_rad**2*0.25d0/
+     &         (restok(itype(j))**2+restok(itype(i))**2)
            do k=1,nsaxs
              dk = distsaxs(k)
              expCACA = dexp(-0.5d0*sigma2CACA*(dijCACA-dk)**2)

diff --git a/source/wham/src-M/readrtns.F b/source/wham/src-M/readrtns.F
index 51216d9..e2eca89 100644 (file)
--- a/source/wham/src-M/readrtns.F
+++ b/source/wham/src-M/readrtns.F
@@ -128,8 +128,9 @@ C      endif
       dyn_ss=(index(controlcard,'DYN_SS').gt.0)
       call readi(controlcard,'NSAXS',nsaxs,0)
       call readi(controlcard,'SAXS_MODE',saxs_mode,0)
+      call reada(controlcard,'SCAL_RAD',scal_rad,1.0d0)
       write (iout,*) "Number of SAXS restraints",NSAXS," SAXS_MODE",
-     &   SAXS_MODE
+     &   SAXS_MODE," SCAL_RAD",scal_rad
 C /06/28/2013 Adasko: dyn_ss is keyword allowing to break and create bond
 C disulfide bond. Note that in conterary to dynamics this in
 C CONTROLCARD. The bond are read in molread_zs.F