From bc56c61e5f80e1552da5ce3332ab99c8351e67cf Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Mon, 25 May 2015 14:20:55 +0200 Subject: [PATCH] hidden part of debug --- source/wham/src-M/energy_p_new.F | 12 ++++++------ source/wham/src-M/parmread.F | 12 ++++++------ 2 files changed, 12 insertions(+), 12 deletions(-) diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F index beae087..83adc13 100644 --- a/source/wham/src-M/energy_p_new.F +++ b/source/wham/src-M/energy_p_new.F @@ -819,8 +819,8 @@ C IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN call dyn_ssbond_ene(i,j,evdwij) evdw=evdw+evdwij - write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)') - & 'evdw',i,j,evdwij,' ss',evdw,evdw_t +C write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)') +C & 'evdw',i,j,evdwij,' ss',evdw,evdw_t C triple bond artifac removal do k=j+1,iend(i,iint) C search over all next residues @@ -831,8 +831,8 @@ C write(iout,*) 'k=',k C call the energy function that removes the artifical triple disulfide C bond the soubroutine is located in ssMD.F evdw=evdw+evdwij - write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)') - & 'evdw',i,j,evdwij,'tss',evdw,evdw_t +C write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)') +C & 'evdw',i,j,evdwij,'tss',evdw,evdw_t endif!dyn_ss_mask(k) enddo! k ELSE @@ -929,7 +929,7 @@ C Calculate the radial part of the gradient C Calculate angular part of the gradient. call sc_grad endif - write(iout,*) "partial sum", evdw, evdw_t +C write(iout,*) "partial sum", evdw, evdw_t ENDIF ! dyn_ss enddo ! j enddo ! iint @@ -4659,7 +4659,7 @@ c 3 = SC...Ca...Ca...SCi esccor=esccor+v1ij*cosphi+v2ij*sinphi gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) enddo - write (iout,*)"EBACK_SC_COR",esccor,i +C write (iout,*)"EBACK_SC_COR",esccor,i c write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp, c & nterm_sccor(isccori,isccori1),isccori,isccori1 c gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F index d4fa521..819e46c 100644 --- a/source/wham/src-M/parmread.F +++ b/source/wham/src-M/parmread.F @@ -394,7 +394,7 @@ C enddo enddo enddo - write (iout,*) "KURWA1" +C write (iout,*) "KURWA1" do iblock=1,2 do i=0,nthetyp do j=-nthetyp,nthetyp @@ -418,7 +418,7 @@ C enddo enddo enddo - write(iout,*) "KURWA1.1" +C write(iout,*) "KURWA1.1" C C For dummy ends assign glycine-type coefficients of theta-only terms; the C coefficients of theta-and-gamma-dependent terms are zero. @@ -438,7 +438,7 @@ C aa0thet(nthetyp+1,i,nthetyp+1,iblock)=0.0d0 enddo enddo - write(iout,*) "KURWA1.5" +C write(iout,*) "KURWA1.5" C Substitution for D aminoacids from symmetry. do iblock=1,2 do i=-nthetyp,0 @@ -517,7 +517,7 @@ C call flush(iout) endif #endif - write(iout,*) 'KURWA2' +C write(iout,*) 'KURWA2' #ifdef CRYST_SC C C Read the parameters of the probability distribution/energy expression @@ -625,7 +625,7 @@ C enddo #endif close(irotam) - write (iout,*) 'KURWAKURWA' +C write (iout,*) 'KURWAKURWA' #ifdef CRYST_TOR C C Read torsional parameters in old format @@ -1279,7 +1279,7 @@ C V3SS = 13.7d0 write (iout,*) dyn_ss,'dyndyn' if (dyn_ss) then ss_depth=ebr/wsc-0.25*eps(1,1) - write(iout,*) akcm,whpb,wsc,'KURWA' +C write(iout,*) akcm,whpb,wsc,'KURWA' Ht=Ht/wsc-0.25*eps(1,1) akcm=akcm*whpb/wsc -- 1.7.9.5