chyba dzialajacy lipid

[unres.git] / source / unres / src_MD-M / energy_p_new_barrier.F

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 cbaadfb..0044ec5 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -1623,7 +1623,7 @@ C what fraction I am in
 C lipbufthick is thickenes of lipid buffore
          sslipj=sscalelip(fracinbuf)
          ssgradlipj=-sscagradlip(fracinbuf)/lipbufthick
-        elseif (zi.gt.bufliptop) then
+        elseif (zj.gt.bufliptop) then
          fracinbuf=1.0d0-((bordliptop-zj)/lipbufthick)
          sslipj=sscalelip(fracinbuf)
          ssgradlipj=sscagradlip(fracinbuf)/lipbufthick
@@ -1825,12 +1825,12 @@ C the energy transfer exist
         if (zi.lt.buflipbot) then
 C what fraction I am in
          fracinbuf=1.0d0-
-     &        ((positi-bordlipbot)/lipbufthick)
+     &        ((zi-bordlipbot)/lipbufthick)
 C lipbufthick is thickenes of lipid buffore
          sslipi=sscalelip(fracinbuf)
          ssgradlipi=-sscagradlip(fracinbuf)/lipbufthick
         elseif (zi.gt.bufliptop) then
-         fracinbuf=1.0d0-((bordliptop-positi)/lipbufthick)
+         fracinbuf=1.0d0-((bordliptop-zi)/lipbufthick)
          sslipi=sscalelip(fracinbuf)
          ssgradlipi=sscagradlip(fracinbuf)/lipbufthick
         else
@@ -1893,12 +1893,12 @@ C the energy transfer exist
         if (zj.lt.buflipbot) then
 C what fraction I am in
          fracinbuf=1.0d0-
-     &        ((positi-bordlipbot)/lipbufthick)
+     &        ((zj-bordlipbot)/lipbufthick)
 C lipbufthick is thickenes of lipid buffore
          sslipj=sscalelip(fracinbuf)
          ssgradlipj=-sscagradlip(fracinbuf)/lipbufthick
-        elseif (zi.gt.bufliptop) then
-         fracinbuf=1.0d0-((bordliptop-positi)/lipbufthick)
+        elseif (zj.gt.bufliptop) then
+         fracinbuf=1.0d0-((bordliptop-zj)/lipbufthick)
          sslipj=sscalelip(fracinbuf)
          ssgradlipj=sscagradlip(fracinbuf)/lipbufthick
         else
@@ -2700,12 +2700,26 @@ c       write (iout,*) 'i=',i-2,gtb1(2,i-2),gtb1(1,i-2)
 c       write(iout,*)  'b1=',b1(1,i-2)
 c       write (iout,*) 'theta=', theta(i-1)
        enddo
+#else
+        b1(1,i-2)=b(3,iti)
+        b1(2,i-2)=b(5,iti)
+        b2(1,i-2)=b(2,iti)
+        b2(2,i-2)=b(4,iti)
+       b1tilde(1,i-2)=b1(1,i-2)
+       b1tilde(2,i-2)=-b1(2,i-2)
+       b2tilde(1,i-2)=b2(1,i-2)
+       b2tilde(2,i-2)=-b2(2,i-2)
+        EE(1,2,i-2)=eeold(1,2,iti)
+        EE(2,1,i-2)=eeold(2,1,iti)
+        EE(2,2,i-2)=eeold(2,2,iti)
+        EE(1,1,i-2)=eeold(1,1,iti)
+      enddo
+#endif
 #ifdef PARMAT
       do i=ivec_start+2,ivec_end+2
 #else
       do i=3,nres+1
 #endif
-#endif
         if (i .lt. nres+1) then
           sin1=dsin(phi(i))
           cos1=dcos(phi(i))
@@ -10141,7 +10155,8 @@ C lipbufthick is thickenes of lipid buffore
          gliptranc(3,i-1)=gliptranc(3,i-1)+ssgradlip*pepliptran/2.0d0
 C         gliptranc(3,i-2)=gliptranc(3,i)+ssgradlip*pepliptran
 
-C         print *,"doing sccale for lower part"
+C        print *,"doing sccale for lower part"
+C         print *,i,sslip,fracinbuf,ssgradlip
         elseif (positi.gt.bufliptop) then
          fracinbuf=1.0d0-((bordliptop-positi)/lipbufthick)
          sslip=sscalelip(fracinbuf)
@@ -10151,6 +10166,7 @@ C         print *,"doing sccale for lower part"
          gliptranc(3,i-1)=gliptranc(3,i-1)+ssgradlip*pepliptran/2.0d0
 C         gliptranc(3,i-2)=gliptranc(3,i)+ssgradlip*pepliptran
 C          print *, "doing sscalefor top part"
+C         print *,i,sslip,fracinbuf,ssgradlip
         else
          eliptran=eliptran+pepliptran
 C         print *,"I am in true lipid"
@@ -10163,7 +10179,7 @@ C       print *, "nic nie bylo w lipidzie?"
 C now multiply all by the peptide group transfer factor
 C       eliptran=eliptran*pepliptran
 C now the same for side chains
-C       do i=1,1
+CV       do i=1,1
        do i=ilip_start,ilip_end
         if (itype(i).eq.ntyp1) cycle
         positi=(mod(c(3,i+nres),boxzsize))
@@ -10183,9 +10199,9 @@ C lipbufthick is thickenes of lipid buffore
          ssgradlip=-sscagradlip(fracinbuf)/lipbufthick
          eliptran=eliptran+sslip*liptranene(itype(i))
          gliptranx(3,i)=gliptranx(3,i)
-     &+ssgradlip*liptranene(itype(i))/2.0d0
+     &+ssgradlip*liptranene(itype(i))
          gliptranc(3,i-1)= gliptranc(3,i-1)
-     &+ssgradlip*liptranene(itype(i))/2.0d0
+     &+ssgradlip*liptranene(itype(i))
 C         print *,"doing sccale for lower part"
         elseif (positi.gt.bufliptop) then
          fracinbuf=1.0d0-
@@ -10194,9 +10210,9 @@ C         print *,"doing sccale for lower part"
          ssgradlip=sscagradlip(fracinbuf)/lipbufthick
          eliptran=eliptran+sslip*liptranene(itype(i))
          gliptranx(3,i)=gliptranx(3,i)
-     &+ssgradlip*liptranene(itype(i))/2.0d0
+     &+ssgradlip*liptranene(itype(i))
          gliptranc(3,i-1)= gliptranc(3,i-1)
-     &+ssgradlip*liptranene(itype(i))/2.0d0
+     &+ssgradlip*liptranene(itype(i))
 C          print *, "doing sscalefor top part",sslip,fracinbuf
         else
          eliptran=eliptran+liptranene(itype(i))