X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fenergy_p_new.F;h=73ac0f79bf36961bdd39cf553f4a74b2043fc304;hb=a1e2f7505712e67c4a485fc9b56e8cdfdc25c84e;hp=fdc98e4a19483df3d2175eeaf933baa5f7441293;hpb=3a2758de24121fb0f72bd604e2163b7a4b73a27e;p=unres.git

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index fdc98e4..73ac0f7 100644
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -8669,6 +8669,42 @@ C      endif
       return
       end
 c----------------------------------------------------------------------------
+      double precision function sscale2(r,r_cut,r0,rlamb)
+      implicit none
+      double precision r,gamm,r_cut,r0,rlamb,rr
+      rr = dabs(r-r0)
+c      write (2,*) "r",r," r_cut",r_cut," r0",r0," rlamb",rlamb
+c      write (2,*) "rr",rr
+      if(rr.lt.r_cut-rlamb) then
+        sscale2=1.0d0
+      else if(rr.le.r_cut.and.rr.ge.r_cut-rlamb) then
+        gamm=(rr-(r_cut-rlamb))/rlamb
+        sscale2=1.0d0+gamm*gamm*(2*gamm-3.0d0)
+      else
+        sscale2=0d0
+      endif
+      return
+      end
+C-----------------------------------------------------------------------
+      double precision function sscalgrad2(r,r_cut,r0,rlamb)
+      implicit none
+      double precision r,gamm,r_cut,r0,rlamb,rr
+      rr = dabs(r-r0)
+      if(rr.lt.r_cut-rlamb) then
+        sscalgrad2=0.0d0
+      else if(rr.le.r_cut.and.rr.ge.r_cut-rlamb) then
+        gamm=(rr-(r_cut-rlamb))/rlamb
+        if (r.ge.r0) then
+          sscalgrad2=gamm*(6*gamm-6.0d0)/rlamb
+        else
+          sscalgrad2=-gamm*(6*gamm-6.0d0)/rlamb
+        endif
+      else
+        sscalgrad2=0.0d0
+      endif
+      return
+      end
+c----------------------------------------------------------------------------
       subroutine e_saxs(Esaxs_constr)
       implicit none
       include 'DIMENSIONS'
@@ -8704,6 +8740,7 @@ c
      & sigma2CACA,sigma2CASC,sigma2SCCA,sigma2SCSC,expCACA,expCASC,
      & expSCCA,expSCSC,CASCgrad,SCCAgrad,SCSCgrad,aux,auxC,auxC1,
      & auxX,auxX1,CACAgrad,Cnorm
+      double precision sss2,ssgrad2,rrr,sscalgrad2,sscale2
       double precision dist
       external dist
 c  SAXS restraint penalty function
@@ -8727,8 +8764,10 @@ c  SAXS restraint penalty function
         enddo
       enddo
       do i=iatsc_s,iatsc_e
+       if (itype(i).eq.ntyp1) cycle
        do iint=1,nint_gr(i)
          do j=istart(i,iint),iend(i,iint)
+           if (itype(j).eq.ntyp1) cycle
 #ifdef ALLSAXS
            dijCACA=dist(i,j)
            dijCASC=dist(i,j+nres)
@@ -8796,22 +8835,43 @@ c SC SC
 #else
            dijCACA=dist(i,j)
            sigma2CACA=scal_rad**2*0.25d0/
-     &         (restok(itype(j))**2+restok(itype(i))**2)
+     &        (restok(itype(j))**2+restok(itype(i))**2)
+
+           IF (saxs_cutoff.eq.0) THEN
            do k=1,nsaxs
              dk = distsaxs(k)
              expCACA = dexp(-0.5d0*sigma2CACA*(dijCACA-dk)**2)
              Pcalc(k) = Pcalc(k)+expCACA
+             CACAgrad = sigma2CACA*(dijCACA-dk)*expCACA
+             do l=1,3
+               aux = CACAgrad*(C(l,j)-C(l,i))/dijCACA
+               PgradC(k,l,i) = PgradC(k,l,i)-aux
+               PgradC(k,l,j) = PgradC(k,l,j)+aux
+             enddo ! l
+           enddo ! k
+           ELSE
+           rrr = saxs_cutoff*2.0d0/dsqrt(sigma2CACA)
+           do k=1,nsaxs
+             dk = distsaxs(k)
+c             write (2,*) "ijk",i,j,k
+             sss2 = sscale2(dijCACA,rrr,dk,0.3d0)
+             if (sss2.eq.0.0d0) cycle
+             ssgrad2 = sscalgrad2(dijCACA,rrr,dk,0.3d0)
+             expCACA = dexp(-0.5d0*sigma2CACA*(dijCACA-dk)**2)*sss2
+             Pcalc(k) = Pcalc(k)+expCACA
 #ifdef DEBUG
              write(iout,*) "i j k Pcalc",i,j,Pcalc(k)
 #endif
-             CACAgrad = sigma2CACA*(dijCACA-dk)*expCACA
+             CACAgrad = -sigma2CACA*(dijCACA-dk)*expCACA+
+     &             ssgrad2*expCACA/sss2
              do l=1,3
 c CA CA 
                aux = CACAgrad*(C(l,j)-C(l,i))/dijCACA
-               PgradC(k,l,i) = PgradC(k,l,i)-aux
-               PgradC(k,l,j) = PgradC(k,l,j)+aux
+               PgradC(k,l,i) = PgradC(k,l,i)+aux
+               PgradC(k,l,j) = PgradC(k,l,j)-aux
              enddo ! l
            enddo ! k
+           ENDIF
 #endif
          enddo ! j
        enddo ! iint
@@ -8858,9 +8918,10 @@ c CA CA
       do k=1,nsaxs
         Cnorm = Cnorm + Pcalc(k)
       enddo
-      Esaxs_constr = dlog(Cnorm)
+      Esaxs_constr = dlog(Cnorm)-wsaxs0
       do k=1,nsaxs
-        Esaxs_constr = Esaxs_constr - Psaxs(k)*dlog(Pcalc(k)) 
+        if (Pcalc(k).gt.0.0d0) 
+     &  Esaxs_constr = Esaxs_constr - Psaxs(k)*dlog(Pcalc(k)) 
 #ifdef DEBUG
         write (iout,*) "k",k," Esaxs_constr",Esaxs_constr
 #endif
@@ -8875,7 +8936,8 @@ c CA CA
           auxX=0.0d0
           auxX1=0.d0 
           do k=1,nsaxs
-            auxC  = auxC +Psaxs(k)*PgradC(k,l,i)/Pcalc(k)
+            if (Pcalc(k).gt.0) 
+     &      auxC  = auxC +Psaxs(k)*PgradC(k,l,i)/Pcalc(k)
             auxC1 = auxC1+PgradC(k,l,i)
 #ifdef ALLSAXS
             auxX  = auxX +Psaxs(k)*PgradX(k,l,i)/Pcalc(k)