From 3a2758de24121fb0f72bd604e2163b7a4b73a27e Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Sat, 27 Jan 2018 14:19:26 +0100 Subject: [PATCH] wsaxs0 and map map working again --- source/unres/src_MD-M/COMMON.CONTROL | 4 ++-- source/unres/src_MD-M/energy_p_new_barrier.F | 2 +- source/unres/src_MD-M/map.f | 5 ++++- source/unres/src_MD-M/readrtns_CSA.F | 5 +++++ 4 files changed, 12 insertions(+), 4 deletions(-) diff --git a/source/unres/src_MD-M/COMMON.CONTROL b/source/unres/src_MD-M/COMMON.CONTROL index 6405131..e97c402 100644 --- a/source/unres/src_MD-M/COMMON.CONTROL +++ b/source/unres/src_MD-M/COMMON.CONTROL @@ -4,7 +4,7 @@ real*8 waga_homology real*8 waga_dist, waga_angle, waga_theta, waga_d, dist_cut, & dist2_cut, scal_rad, saxs_cutoff - real*8 Psaxs(maxsaxs),distsaxs(maxsaxs),CSAXS(3,maxsaxs) + real*8 Psaxs(maxsaxs),distsaxs(maxsaxs),CSAXS(3,maxsaxs),wsaxs0 logical minim,refstr,pdbref,outpdb,outmol2,overlapsc,energy_dec, & sideadd,lsecondary,read_cart,unres_pdb, & vdisulf,searchsc,lmuca,dccart,extconf,out1file, @@ -19,7 +19,7 @@ & constr_homology,homol_nset,read2sigma,start_from_model common /homol/ waga_homology(maxprocs/20), & waga_dist, waga_angle, waga_theta, waga_d, dist_cut,dist2_cut - common /saxsretr/ Psaxs,distsaxs,csaxs,scal_rad,saxs_cutoff, + common /saxsretr/Psaxs,distsaxs,csaxs,Wsaxs0,scal_rad,saxs_cutoff, & nsaxs,saxs_mode C... minim = .true. means DO minimization. C... energy_dec = .true. means print energy decomposition matrix 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 b788da5..526b4ab 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -11300,7 +11300,7 @@ c CA CA do k=1,nsaxs Cnorm = Cnorm + Pcalc(k) enddo - Esaxs_constr = dlog(Cnorm) + Esaxs_constr = dlog(Cnorm)-wsaxs0 do k=1,nsaxs if (Pcalc(k).gt.0.0d0) & Esaxs_constr = Esaxs_constr - Psaxs(k)*dlog(Pcalc(k)) diff --git a/source/unres/src_MD-M/map.f b/source/unres/src_MD-M/map.f index 6ea2632..a57c6c8 100644 --- a/source/unres/src_MD-M/map.f +++ b/source/unres/src_MD-M/map.f @@ -9,6 +9,7 @@ include 'COMMON.NAMES' include 'COMMON.CONTROL' include 'COMMON.TORCNSTR' + include 'COMMON.HEADER' double precision energia(0:n_ene) character*5 angid(4) /'PHI','THETA','ALPHA','OMEGA'/ double precision ang_list(10) @@ -20,6 +21,7 @@ write (iout,'(2a,i3,a,i3)') angid(kang(i)),' of residues ', & res1(i),' to ',res2(i) enddo + write (iout,*) "outpdb",outpdb nmax=nstep(1) do i=2,nmap if (nmax.lt.nstep(i)) nmax=nstep(i) @@ -55,7 +57,7 @@ Cd write (iout,*) i,iii,(nn(j),j=1,nmap) 5 continue enddo ! k enddo ! j - call chainbuild + call chainbuild_extconf if (minim) then call geom_to_var(nvar,x) call minimize(etot,x,iretcode,nfun) @@ -80,6 +82,7 @@ c call intout c write (iout,'(6(1pe15.5))') (ang_list(k),k=1,nmap),etot,gnorm write (istat,'(30e15.5)') (ang_list(k),k=1,nmap), & (energia(print_order(ii)),ii=1,nprint_ene),etot,gnorm + if (outpdb) call pdbout(etot,titel(:50),ipdb) c write (iout,*) 'POINT',I,' ANGLES:',(ang_list(k),k=1,nmap) c call intout c call enerprint(energia) diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F index 70bb647..7b3f9a8 100644 --- a/source/unres/src_MD-M/readrtns_CSA.F +++ b/source/unres/src_MD-M/readrtns_CSA.F @@ -2497,6 +2497,11 @@ c SAXS distance distribution do i=1,nsaxs write (iout,'(f8.2,e15.5)') distsaxs(i),Psaxs(i) enddo + Wsaxs0=0.0d0 + do i=1,nsaxs + Wsaxs0=Wsaxs0-Psaxs(i)*dlog(Psaxs(i)) + enddo + write (iout,*) "Wsaxs0",Wsaxs0 else c SAXS "spheres". do i=1,nsaxs -- 1.7.9.5