From 08bf0b2a32d59427c97842b03bb47633e82c6935 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Fri, 9 Oct 2020 12:28:21 +0200 Subject: [PATCH] corrections in shift --- source/unres/energy.F90 | 44 +++++++++++++++----------------------------- 1 file changed, 15 insertions(+), 29 deletions(-) diff --git a/source/unres/energy.F90 b/source/unres/energy.F90 index 376d318..9815bb2 100644 --- a/source/unres/energy.F90 +++ b/source/unres/energy.F90 @@ -2007,7 +2007,7 @@ zj=c(3,nres+j) call to_box(xj,yj,zj) call lipid_layer(xj,yj,zj,sslipj,ssgradlipj) - write (iout,*) "KWA2", itypi,itypj +! write (iout,*) "KWA2", itypi,itypj aa=aa_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0 & +aa_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0 bb=bb_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0 & @@ -5694,10 +5694,13 @@ itypj=iabs(itype(j,1)) ! dscj_inv=dsc_inv(itypj) dscj_inv=vbld_inv(nres+j) - xj=c(1,nres+j)-xi - yj=c(2,nres+j)-yi - zj=c(3,nres+j)-zi +! xj=c(1,nres+j)-xi +! yj=c(2,nres+j)-yi +! zj=c(3,nres+j)-zi call to_box(xj,yj,zj) + xj=boxshift(xj-xi,boxxsize) + yj=boxshift(yj-yi,boxysize) + zj=boxshift(zj-zi,boxzsize) dxj=dc_norm(1,nres+j) dyj=dc_norm(2,nres+j) dzj=dc_norm(3,nres+j) @@ -5722,9 +5725,9 @@ eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2) & +akct*deltad*deltat12 & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi+ebr -! write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth, -! & " akct",akct," deltad",deltad," deltat",deltat1,deltat2, -! & " deltat12",deltat12," eij",eij +! write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth, & +! " akct",akct," deltad",deltad," deltat",deltat1,deltat2, & +! " deltat12",deltat12," eij",eij ed=2*akcm*deltad+akct*deltat12 pom1=akct*deltad pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi @@ -13412,6 +13415,10 @@ yj=c(2,nres+j)-yi zj=c(3,nres+j)-zi call to_box(xj,yj,zj) + xj=boxshift(xj-xi,boxxsize) + yj=boxshift(yj-yi,boxysize) + zj=boxshift(zj-zi,boxzsize) + rrij=1.0D0/(xj*xj+yj*yj+zj*zj) fac_augm=rrij**expon e_augm=augm(itypi,itypj)*fac_augm @@ -25240,28 +25247,7 @@ chip1=chip(itypi) zi=c(3,nres+i) call to_box(xi,yi,zi) call lipid_layer(xi,yi,zi,sslipi,ssgradlipi) - if ((zi.gt.bordlipbot) & - .and.(zi.lt.bordliptop)) then -!C the energy transfer exist - if (zi.lt.buflipbot) then -!C what fraction I am in - fracinbuf=1.0d0- & - ((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-zi)/lipbufthick) - sslipi=sscalelip(fracinbuf) - ssgradlipi=sscagradlip(fracinbuf)/lipbufthick - else - sslipi=1.0d0 - ssgradlipi=0.0 - endif - else - sslipi=0.0d0 - ssgradlipi=0.0 - endif +! endif ! print *, sslipi,ssgradlipi dxi=dc_norm(1,nres+i) dyi=dc_norm(2,nres+i) -- 1.7.9.5