From 65dcc701f31079ceecc8ed807c88bdfa8549033b Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Wed, 16 May 2018 10:04:55 +0200 Subject: [PATCH] energy_dec src_MD --- source/unres/src_MD/energy_p_new_barrier.F | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F index cbf930c..ddf0420 100644 --- a/source/unres/src_MD/energy_p_new_barrier.F +++ b/source/unres/src_MD/energy_p_new_barrier.F @@ -5521,7 +5521,8 @@ c & sumene4, c & dscp1,dscp2,sumene c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1)) escloc = escloc + sumene -c write (2,*) "i",i," escloc",sumene,escloc + if (energy_dec) write (iout,'(a6,i5,0pf7.3)') + & 'escloc',i,sumene #ifdef DEBUG C C This section to check the numerical derivatives of the energy of ith side @@ -6747,7 +6748,6 @@ c lprn=.true. c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor esccor=0.0D0 do i=itau_start,itau_end - esccor_ii=0.0D0 if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle isccori=isccortyp(itype(i-2)) isccori1=isccortyp(itype(i-1)) @@ -6760,6 +6760,7 @@ c(see comment below) do intertyp=1,3 !intertyp + esccor_ii=0.0D0 cc Added 09 May 2012 (Adasko) cc Intertyp means interaction type of backbone mainchain correlation: c 1 = SC...Ca...Ca...Ca @@ -6781,9 +6782,12 @@ c 3 = SC...Ca...Ca...SCi v2ij=v2sccor(j,intertyp,isccori,isccori1) cosphi=dcos(j*tauangle(intertyp,i)) sinphi=dsin(j*tauangle(intertyp,i)) + if (energy_dec) esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi esccor=esccor+v1ij*cosphi+v2ij*sinphi gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) enddo + if (energy_dec) write (iout,'(a6,i5,i2,0pf7.3)') + & 'esccor',i,intertyp,esccor_ii gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi c &gloc_sc(intertyp,i-3,icg) -- 1.7.9.5