From 492f3c20a31cc1bda0d2079f9a4da6a459284622 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Mon, 30 Nov 2015 12:28:52 +0100 Subject: [PATCH] Ehomology printout with PRINT_COMPON --- source/unres/src_MD-M/DIMENSIONS | 2 +- source/unres/src_MD-M/geomout.F | 23 +++++++++++++++++------ source/unres/src_MD-M/initialize_p.F | 23 ++++++++++++++--------- 3 files changed, 32 insertions(+), 16 deletions(-) diff --git a/source/unres/src_MD-M/DIMENSIONS b/source/unres/src_MD-M/DIMENSIONS index 9ac2264..22c4844 100644 --- a/source/unres/src_MD-M/DIMENSIONS +++ b/source/unres/src_MD-M/DIMENSIONS @@ -95,7 +95,7 @@ C Max. number of conformations in the pool parameter (max_pool=10) C Number of energy components integer n_ene,n_ene2 - parameter (n_ene=23,n_ene2=2*n_ene) + parameter (n_ene=24,n_ene2=2*n_ene) C Number of threads in deformation integer max_thread,max_thread2 parameter (max_thread=4,max_thread2=2*max_thread) diff --git a/source/unres/src_MD-M/geomout.F b/source/unres/src_MD-M/geomout.F index 09cc511..3ad3912 100644 --- a/source/unres/src_MD-M/geomout.F +++ b/source/unres/src_MD-M/geomout.F @@ -113,7 +113,7 @@ cmodel write (iunit,'(a5,i6)') 'MODEL',1 write (iunit,20) iatom,restyp(iti),chainid(ichain), & ires,(c(j,nres+i),j=1,3), & vtot(i+nres) - endif + endif endif endif enddo @@ -215,7 +215,7 @@ c------------------------------------------------------------------------ include 'COMMON.TORSION' write (iout,'(/a)') 'Geometry of the virtual chain.' write (iout,'(7a)') ' Res ',' d',' Theta', - & ' Gamma',' Dsc',' Alpha',' Beta' + & ' Gamma',' Dsc',' Alpha',' Beta ' do i=1,nres iti=itype(i) write (iout,'(a3,i4,6f10.3)') restyp(iti),i,vbld(i), @@ -285,6 +285,7 @@ c---------------------------------------------------------------- include 'COMMON.DISTFIT' include 'COMMON.MD' double precision time + write (iout,*) "cartout: cartname ",cartname #if defined(AIX) || defined(PGI) open(icart,file=cartname,position="append") #else @@ -425,6 +426,7 @@ c----------------------------------------------------------------- include 'COMMON.SBRIDGE' include 'COMMON.DISTFIT' include 'COMMON.MD' + include 'COMMON.REMD' include 'COMMON.SETUP' integer itime double precision energia(0:n_ene) @@ -453,7 +455,7 @@ c----------------------------------------------------------------- & rms,frac,frac_nn,kinetic_T,t_bath,gyrate(), & potEcomp(23),me format1="a133" - else + else C print *,'A CHUJ',potEcomp(23) write (line1,'(i10,f15.2,7f12.3,i5,$)') & itime,totT,EK,potE,totE, @@ -485,7 +487,7 @@ C print *,'A CHUJ',potEcomp(23) format1="a114" endif else - if (refstr) then + if (refstr) then call rms_nac_nnc(rms,frac,frac_nn,co,.false.) write (line1,'(i10,f15.2,3f12.3,f7.2,4f6.3,3f12.3,i5,$)') & itime,totT,EK,potE,totE, @@ -497,20 +499,29 @@ C print *,'A CHUJ',potEcomp(23) & amax,kinetic_T,t_bath,gyrate(),me format1="a114" endif - endif + endif if(usampl.and.totT.gt.eq_time) then write(line2,'(i5,2f9.4,300f7.4)') iset,uconst,uconst_back, & (qfrag(ii1),ii1=1,nfrag),(qpair(ii2),ii2=1,npair), & (utheta(i),ugamma(i),uscdiff(i),i=1,nfrag_back) write(format2,'(a1,i3.3)') "a",23+7*nfrag+7*npair & +21*nfrag_back + elseif(hremd.gt.0.or.homol_nset.gt.1) then + write(line2,'(i5)') iset + format2="a005" else format2="a001" line2=' ' endif if (print_compon) then + if(itime.eq.0) then + write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2, + & ",100a12)" + write (istat,format) "#","", + & (ename(print_order(i)),i=1,nprint_ene) + endif write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2, - & ",20f12.3)" + & ",100f12.3)" write (istat,format) line1,line2, & (potEcomp(print_order(i)),i=1,nprint_ene) else diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F index b71e9e6..4d92752 100644 --- a/source/unres/src_MD-M/initialize_p.F +++ b/source/unres/src_MD-M/initialize_p.F @@ -180,7 +180,7 @@ c call memmon_print_usage() enddo enddo enddo - do j=0,3 + do j=0,3 polthet(j,i)=0.0D0 enddo do j=1,3 @@ -205,16 +205,16 @@ c call memmon_print_usage() nlob(ntyp1)=0 dsc(ntyp1)=0.0D0 do i=-maxtor,maxtor - itortyp(i)=0 + itortyp(i)=0 cc write (iout,*) "TU DOCHODZE",i,itortyp(i) do iblock=1,2 do j=-maxtor,maxtor - do k=1,maxterm + do k=1,maxterm v1(k,j,i,iblock)=0.0D0 v2(k,j,i,iblock)=0.0D0 enddo enddo - enddo + enddo enddo do iblock=1,2 do i=-maxtor,maxtor @@ -333,14 +333,16 @@ c------------------------------------------------------------------------- & "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ", & "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ", & "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB ","EVDWPP ", - & "ESTR ","EVDW2_14 ","UCONST ", " ","ESCCOR"/ + & "ESTR ","EVDW2_14 ","UCONST ", " ","ESCCOR", + & "Eliptran","Eafmforce","Ehomology"/ data wname / & "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC", & "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD", - & "WSTRAIN","WVDWPP","WBOND","SCAL14"," "," ","WSCCOR"/ - data nprint_ene /20/ + & "WSTRAIN","WVDWPP","WBOND","SCAL14"," "," ","WSCCOR", + & "Wliptran"," ","EHOMO"/ + data nprint_ene /21/ data print_order/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16, - & 21,0/ + & 21,24,22,23,0/ end c--------------------------------------------------------------------------- subroutine init_int_table @@ -1451,9 +1453,12 @@ c------------------------------------------------------------------------------ include 'COMMON.SBRIDGE' include 'COMMON.IOUNITS' include 'COMMON.SETUP' + include 'COMMON.CONTROL' +c write(2,*)"hpb_partition: nhpb=",nhpb #ifdef MPI call int_bounds(nhpb,link_start,link_end) - write (iout,*) 'Processor',fg_rank,' CG group',kolor, + if (.not. out1file) + & write (iout,*) 'Processor',fg_rank,' CG group',kolor, & ' absolute rank',MyRank, & ' nhpb',nhpb,' link_start=',link_start, & ' link_end',link_end -- 1.7.9.5