From 4ed0b0657cdb9599bd714a010134061c94f509cc Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Thu, 11 Feb 2016 12:13:58 +0100 Subject: [PATCH] working cluser DEBUG OFF --- source/cluster/wham/src-M/COMMON.SHIELD | 14 ++++++++++++++ source/cluster/wham/src-M/energy_p_new.F | 15 ++++++++++++--- source/cluster/wham/src-M/probabl.F | 28 +++++++++++++++------------- source/cluster/wham/src-M/read_coords.F | 8 ++++---- source/wham/src-M/energy_p_new.F | 20 +++++++++++++------- source/wham/src-M/wham_calc1.F | 4 ++-- 6 files changed, 60 insertions(+), 29 deletions(-) create mode 100644 source/cluster/wham/src-M/COMMON.SHIELD diff --git a/source/cluster/wham/src-M/COMMON.SHIELD b/source/cluster/wham/src-M/COMMON.SHIELD new file mode 100644 index 0000000..1f96c94 --- /dev/null +++ b/source/cluster/wham/src-M/COMMON.SHIELD @@ -0,0 +1,14 @@ + double precision VSolvSphere,VSolvSphere_div,long_r_sidechain, + & short_r_sidechain,fac_shield,grad_shield_side,grad_shield, + & buff_shield,wshield,grad_shield_loc + integer ishield_list,shield_list,ees0plist + common /shield/ VSolvSphere,VSolvSphere_div,buff_shield, + & long_r_sidechain(ntyp), + & short_r_sidechain(ntyp),fac_shield(maxres),wshield, + & grad_shield_side(3,maxcont,-1:maxres),grad_shield(3,-1:maxres), + & grad_shield_loc(3,maxcont,-1:maxres), + & ishield_list(maxres),shield_list(maxcont,maxres), + & ees0plist(maxcont,maxres) + + + diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F index 8203cc4..6d5ec5a 100644 --- a/source/cluster/wham/src-M/energy_p_new.F +++ b/source/cluster/wham/src-M/energy_p_new.F @@ -50,7 +50,7 @@ C C Calculate electrostatic (H-bonding) energy of the main chain. C 106 continue - write(iout,*) "shield_mode",shield_mode,ethetacnstr +C write(iout,*) "shield_mode",shield_mode,ethetacnstr if (shield_mode.eq.1) then call set_shield_fac else if (shield_mode.eq.2) then @@ -111,7 +111,7 @@ c print *,ecorr,ecorr5,ecorr6,eturn6 if (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) then call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1) endif - write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t +C write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t #ifdef SPLITELE if (shield_mode.gt.0) then etot=fact(1)*wsc*(evdw+fact(6)*evdw_t)+fact(1)*wscp*evdw2 @@ -878,7 +878,7 @@ C integer icant external icant integer xshift,yshift,zshift - logical energy_dec /.true./ + logical energy_dec /.false./ c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon evdw=0.0D0 evdw_t=0.0d0 @@ -1046,6 +1046,7 @@ c & aux*e2/eps(itypi,itypj) c if (lprn) then sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0) epsi=bb(itypi,itypj)**2/aa(itypi,itypj) +#ifdef DEBUG write (iout,'(2(a3,i3,2x),17(0pf7.3))') & restyp(itypi),i,restyp(itypj),j, & epsi,sigm,chi1,chi2,chip1,chip2, @@ -1053,6 +1054,7 @@ c if (lprn) then & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift, & evdwij write (iout,*) "pratial sum", evdw,evdw_t +#endif c endif if (calc_grad) then C Calculate gradient components. @@ -2141,6 +2143,12 @@ C 12/26/95 - for the evaluation of multi-body H-bonding interactions if (shield_mode.gt.0) then C fac_shield(i)=0.4 C fac_shield(j)=0.6 +C#define DEBUG +#ifdef DEBUG + write(iout,*) "ees_compon",i,j,el1,el2, + & fac_shield(i),fac_shield(j) +#endif +C#undef DEBUG el1=el1*fac_shield(i)**2*fac_shield(j)**2 el2=el2*fac_shield(i)**2*fac_shield(j)**2 eesij=(el1+el2) @@ -2928,6 +2936,7 @@ C Third- and fourth-order contributions from turns include 'COMMON.VECTORS' include 'COMMON.FFIELD' include 'COMMON.SHIELD' + include 'COMMON.CONTROL' dimension ggg(3) double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2), diff --git a/source/cluster/wham/src-M/probabl.F b/source/cluster/wham/src-M/probabl.F index ec3fbff..8d9ac48 100644 --- a/source/cluster/wham/src-M/probabl.F +++ b/source/cluster/wham/src-M/probabl.F @@ -42,8 +42,8 @@ c enddo write (iout,*) me," indstart",indstart(me)," indend",indend(me) call daread_ccoords(indstart(me),indend(me)) #endif - write (iout,*) "ncon",ncon - call flush(iout) +C write (iout,*) "ncon",ncon +C call flush(iout) temper=1.0d0/(beta_h(ib)*1.987D-3) c write (iout,*) "ib",ib," beta_h",beta_h(ib)," temper",temper c quot=1.0d0/(T0*beta_h(ib)*1.987D-3) @@ -55,7 +55,7 @@ c quotl=quotl*quot c kfacl=kfacl*kfac c fT(l)=kfacl/(kfacl-1.0d0+quotl) c enddo -#define DEBUG +C#define DEBUG if (rescale_mode.eq.1) then quot=1.0d0/(T0*beta_h(ib)*1.987D-3) quotl=1.0d0 @@ -116,33 +116,33 @@ c enddo do i=1,ncon ii=i #endif - write (iout,*) "i",i," ii",ii,"ib",ib,scount(me) +C write (iout,*) "i",i," ii",ii,"ib",ib,scount(me) call flush(iout) if (ib.eq.1) then do j=1,nres do k=1,3 c(k,j)=allcart(k,j,i) c(k,j+nres)=allcart(k,j+nres,i) - write(iout,*) "coord",i,j,k,allcart(k,j,i),c(k,j), - & c(k,j+nres),allcart(k,j+nres,i) +C write(iout,*) "coord",i,j,k,allcart(k,j,i),c(k,j), +C & c(k,j+nres),allcart(k,j+nres,i) enddo enddo - write(iout,*) "out of j loop" - call flush(iout) +C write(iout,*) "out of j loop" +C call flush(iout) do k=1,3 c(k,nres+1)=c(k,1) c(k,nres+nres)=c(k,nres) enddo - write(iout,*) "after nres+nres",nss_all(i) - call flush(iout) +C write(iout,*) "after nres+nres",nss_all(i) +C call flush(iout) nss=nss_all(i) do j=1,nss ihpb(j)=ihpb_all(j,i) jhpb(j)=jhpb_all(j,i) enddo call int_from_cart1(.false.) - write(iout,*) "before etotal" - call flush(iout) +C write(iout,*) "before etotal" +C call flush(iout) call etotal(energia(0),fT) totfree(i)=energia(0) totfree_buf(i)=totfree(i) @@ -150,11 +150,13 @@ c write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres) c write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct) c call enerprint(energia(0),fT) c call pdbout(totfree(i),16,i) +C#define DEBUG #ifdef DEBUG - write (iout,*) i," energia",(energia(j),j=0,19) + write (iout,*) i," energia",(energia(j),j=0,max_ene) write (iout,*) "etot", etot write (iout,*) "ft(6)", ft(6) #endif +C#undef DEBUG do k=1,max_ene enetb(k,i)=energia(k) enddo diff --git a/source/cluster/wham/src-M/read_coords.F b/source/cluster/wham/src-M/read_coords.F index ac11ac0..56962d9 100644 --- a/source/cluster/wham/src-M/read_coords.F +++ b/source/cluster/wham/src-M/read_coords.F @@ -283,7 +283,7 @@ c write (iout,*) "nss",nss enddo enddo endif -#define DEBUG +C#define DEBUG #ifdef DEBUG write (iout,'(5hREAD ,i5,3f15.4,i10)') & jj+1,energy(jj+1),entfac(jj+1), @@ -293,7 +293,7 @@ c write (iout,*) "nss",nss write (iout,'(8f10.5)') ((c(j,i+nres),j=1,3),i=nnt,nct) call flush(iout) #endif -#undef DEBUG +C#undef DEBUG call add_new_cconf(jjj,jj,jj_old,icount,Next) enddo 101 continue @@ -646,7 +646,7 @@ c------------------------------------------------------------------------------ c c Read conformations off a DA scratchfile. c -#define DEBUG +C#define DEBUG #ifdef DEBUG write (iout,*) "DAREAD_COORDS" write (iout,*) "istart_conf",istart_conf," iend_conf",iend_conf @@ -683,7 +683,7 @@ c & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss), & jhpb_all(i,ij),i=1,nss) call flush(iout) #endif -#undef DEBUG +C#undef DEBUG enddo write (iout,*) "just before leave" call flush(iout) diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F index dcd4d23..730500e 100644 --- a/source/wham/src-M/energy_p_new.F +++ b/source/wham/src-M/energy_p_new.F @@ -224,11 +224,11 @@ c detecting NaNQ #ifdef MPL c endif #endif -#define DEBUG +C#define DEBUG #ifdef DEBUG call enerprint(energia,fact) #endif -#undef DEBUG +C#undef DEBUG if (calc_grad) then C C Sum up the components of the Cartesian gradient. @@ -1075,9 +1075,9 @@ C lipbufthick is thickenes of lipid buffore & +bb_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0 C if (aa.ne.aa_aq(itypi,itypj)) then - write(iout,*) "tu,", i,j,aa_aq(itypi,itypj)-aa, - & bb_aq(itypi,itypj)-bb, - & sslipi,sslipj +C write(iout,*) "tu,", i,j,aa_aq(itypi,itypj)-aa, +C & bb_aq(itypi,itypj)-bb, +C & sslipi,sslipj C endif C write(iout,*),aa,aa_lip(itypi,itypj),aa_aq(itypi,itypj) @@ -1162,7 +1162,7 @@ c & aux*e2/eps(itypi,itypj) c if (lprn) then sigm=dabs(aa/bb)**(1.0D0/6.0D0) epsi=bb**2/aa -#define DEBUG +C#define DEBUG #ifdef DEBUG write (iout,'(2(a3,i3,2x),17(0pf7.3))') & restyp(itypi),i,restyp(itypj),j, @@ -1172,7 +1172,7 @@ c if (lprn) then & evdwij write (iout,*) "partial sum", evdw, evdw_t #endif -#undef DEBUG +C#undef DEBUG c endif if (calc_grad) then C Calculate gradient components. @@ -2273,6 +2273,12 @@ c write (iout,*) "i",i,iteli," j",j,itelj," eesij",eesij C 12/26/95 - for the evaluation of multi-body H-bonding interactions ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg) if (shield_mode.gt.0) then +C#define DEBUG +#ifdef DEBUG + write(iout,*) "ees_compon",i,j,el1,el2, + & fac_shield(i),fac_shield(j) +#endif +C#undef DEBUG C fac_shield(i)=0.4 C fac_shield(j)=0.6 el1=el1*fac_shield(i)**2*fac_shield(j)**2 diff --git a/source/wham/src-M/wham_calc1.F b/source/wham/src-M/wham_calc1.F index 1d27235..f77a245 100644 --- a/source/wham/src-M/wham_calc1.F +++ b/source/wham/src-M/wham_calc1.F @@ -114,7 +114,7 @@ c parameter (MaxHdim=200000) do t=0,MaxN htot(t)=0 enddo -#define DEBUG +C#define DEBUG #ifdef MPI do i=1,scount(me1) #else @@ -1286,5 +1286,5 @@ C & +ftprim(6)*evdw_t #endif return -#undef DEBUG +C#undef DEBUG end -- 1.7.9.5