mirror of
https://github.com/nwchemgit/nwchem.git
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*** empty log message ***
This commit is contained in:
Tjerk Straatsma
parent
f6574b9380
commit
72eaf4162e
9 changed files with 289 additions and 71 deletions
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@ -1,5 +1,5 @@
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#
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# $Id: GNUmakefile,v 1.20 2003-12-03 05:04:04 d3j191 Exp $
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# $Id: GNUmakefile,v 1.21 2004-03-06 03:41:15 d3j191 Exp $
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#
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OBJ_OPTIMIZE = ana_angle.o\
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ana_atrad.o\
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@ -19,6 +19,7 @@
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ana_pltgrd.o\
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ana_rama.o\
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ana_rdhdr.o\
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ana_rdf.o\
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ana_rdfram.o\
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ana_rdref.o\
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ana_rdtop.o\
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@ -1,5 +1,5 @@
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c
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c $Id: ana_common.fh,v 1.60 2003-12-03 05:04:04 d3j191 Exp $
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c $Id: ana_common.fh,v 1.61 2004-03-06 03:41:15 d3j191 Exp $
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c
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integer mxbnds,mxangs,mxtors,mximps
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parameter(mxbnds=100)
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@ -24,11 +24,11 @@ c
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integer irtdb,me,np,lfnana,lfnref,lfntrj,lfncop,lfnsup,
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+ lfnchg,lfnplt,lfnxyz,lfnrms,lfnprj,lfnval,lfnmin,lfnmax,lfncov,
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+ lfnvec,lfntop,lfnhis,lfnepz,lfngrp,lfnram,lfnord,lfnloc,lfnsel,
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+ lfnhba,lfnecc,lfndie
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+ lfnhba,lfnecc,lfndie,lfnrdf
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common/ana_rtdb/irtdb,me,np,lfnana,lfnref,lfntrj,lfncop,lfnsup,
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+ lfnchg,lfnplt,lfnxyz,lfnrms,lfnprj,lfnval,lfnmin,lfnmax,lfncov,
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+ lfnvec,lfntop,lfnhis,lfnepz,lfngrp,lfnram,lfnord,lfnloc,lfnsel,
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+ lfnhba,lfnecc,lfndie
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+ lfnhba,lfnecc,lfndie,lfnrdf
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c
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real*8 time,timr,timoff,box(3),spac(3),rcut,xmax(3),xmin(3)
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real*8 temp,pres,xsmin,xsmax,scale,cpk,stick,rangle
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@ -70,7 +70,8 @@ c
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+ i_xp,l_xp,i_ord,l_ord,i_hist,l_hist,i_qdat,l_qdat,i_wsel,l_wsel,
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+ i_ndxw,l_ndxw,i_val,l_val,i_iram,l_iram,i_imol,l_imol,
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+ i_wrk,l_wrk,i_ssel,l_ssel,i_swt,l_swt,i_hbnd,l_hbnd,
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+ i_sbnd,l_sbnd,i_osel,l_osel,i_owt,l_owt,i_qwdat,l_qwdat
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+ i_sbnd,l_sbnd,i_osel,l_osel,i_owt,l_owt,i_qwdat,l_qwdat,
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+ i_rdf,l_rdf
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common/ana_ptr/i_xref,l_xref,i_xrms,l_xrms,i_wt,l_wt,i_isel,
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+ l_isel,i_snam,l_snam,i_xdat,l_xdat,i_idat,l_idat,i_bnd,l_bnd,
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+ i_x,l_x,i_q,l_q,i_t,l_t,i_grid,l_grid,i_tag,l_tag,ga_vec,
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@ -78,7 +79,8 @@ c
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+ i_xp,l_xp,i_ord,l_ord,i_hist,l_hist,i_qdat,l_qdat,i_wsel,l_wsel,
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+ i_ndxw,l_ndxw,i_val,l_val,i_iram,l_iram,i_imol,l_imol,
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+ i_wrk,l_wrk,i_ssel,l_ssel,i_swt,l_swt,i_hbnd,l_hbnd,
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+ i_sbnd,l_sbnd,i_osel,l_osel,i_owt,l_owt,i_qwdat,l_qwdat
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+ i_sbnd,l_sbnd,i_osel,l_osel,i_owt,l_owt,i_qwdat,l_qwdat,
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+ i_rdf,l_rdf
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c
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integer nsa,msa,nwm,mwm,nwa,mwa,ndata,nq,nave,nsel,npov,nwsel,
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+ nwrit,indx,msgm,nsgm,msb,mwb,nselo,ifr,ito
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@ -86,14 +88,15 @@ c
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+ nwsel,nwrit,indx,msgm,nsgm,msb,mwb,nselo,ifr,ito
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c
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logical lxw,lvw,lfw,lpw,lsx,lsv,lfs,lps,lsel,lana,lrms,lsonly,
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+ ltop,ldcd,lrama,lesd,lloc,lsels,lhbond,lselo,ldiel
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+ ltop,ldcd,lrama,lesd,lloc,lsels,lhbond,lselo,ldiel,lrdf
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common/ana_log/lxw,lvw,lfw,lpw,lsx,lsv,lfs,lps,lsel,lana,lrms,
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+ lsonly,ltop,ldcd,lrama,lesd,lloc,lsels,lhbond,lselo,ldiel
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+ lsonly,ltop,ldcd,lrama,lesd,lloc,lsels,lhbond,lselo,ldiel,lrdf
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c
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character*24 wtag(100,2)
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character*16 wnam(100)
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character*10 datum,tijd
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common/ana_chr/wtag,wnam,datum,tijd
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character*3 cnum
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common/ana_chr/wtag,wnam,datum,tijd,cnum
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c
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real*8 wval(100,2)
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common/ana_val/wval
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@ -103,13 +106,13 @@ c
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+ ihbndw(100),ibndw(100,2)
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real*8 rgroups(maxgrp,2),rgroup(maxgrp,2)
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integer nhis,lhis,ihis(mlhis,mhis),idhis(mhis,3)
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integer nord,idord(mord,4),iord(mord,2)
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integer nord,idord(mord,4),iord(mord,2),nrdf,numrdf
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real*8 rord(mord,2)
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real*8 rhis,dhis
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common/ana_def/rord,rgroups,rgroup,rhis,dhis,
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real*8 rhis,dhis,rrdf
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common/ana_def/rord,rgroups,rgroup,rhis,dhis,rrdf,
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+ ndef,ldef,idef,ngroups,igroups,ngroup,igroup,
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+ ihbndw,ibndw,nhis,lhis,ihis,idhis,
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+ nord,idord,iord
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+ nord,idord,iord,nrdf,numrdf
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c
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integer nrot,irot(100)
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real*8 arot(100)
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@ -1,6 +1,6 @@
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subroutine ana_input(irtdb)
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c
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c $Id: ana_input.F,v 1.67 2003-12-03 05:04:04 d3j191 Exp $
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c $Id: ana_input.F,v 1.68 2004-03-06 03:41:15 d3j191 Exp $
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c
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implicit none
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c
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@ -16,9 +16,9 @@ c
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integer lfncmd,numcmd,len,ivec,nspac,ibond,iangl,itors,iplan,icd
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integer ifrfr,ifrto,ifrsk,ifrst,ilast,isel,jsel,ksel,lsel
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integer iopt,ivctr,iorder
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integer itag,iatag,jatag,ipbc
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integer itag,iatag,jatag,ipbc,nrdf
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real*8 timoff,rsel,rtag,rcut,scale,cpk,stick,rval,rmin,rmax,rang
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real*8 arota
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real*8 arota,rrdf
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logical lref,lfil,lsol,lsuper,lselo
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integer iesppb,lent,idpdb,indx,icent,jcent,nwhb
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character*8 option
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@ -35,6 +35,8 @@ c
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numcmd=0
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lref=.false.
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lfil=.false.
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nrdf=0
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rrdf=1.0d0
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c
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timoff=0.0d0
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scale=1.0d0
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@ -450,6 +452,19 @@ c
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goto 2
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endif
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c
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c radial distribution function
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c ----------------------------
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c
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if(inp_compare(.false.,'rdf',item)) then
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if(.not.inp_i(nrdf))
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+ call md_abort('No rdf number of bins specified',0)
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if(.not.inp_f(rrdf)) call md_abort('No rdf range specified',0)
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write(lfncmd,1032) nrdf,rrdf
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1032 format('rdf ',i7,f12.6)
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numcmd=numcmd+1
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goto 2
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endif
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c
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c group analysis
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c --------------
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c
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137
src/analyz/ana_rdf.F
Normal file
137
src/analyz/ana_rdf.F
Normal file
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@ -0,0 +1,137 @@
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subroutine ana_rdf_init()
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c
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c $Id: ana_rdf.F,v 1.1 2004-03-06 03:41:15 d3j191 Exp $
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c
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implicit none
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c
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#include "ana_common.fh"
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#include "global.fh"
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#include "mafdecls.fh"
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#include "msgids.fh"
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#include "rtdb.fh"
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c
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if(.not.ma_push_get(mt_int,nrdf*nsel*mwa,'irdf',l_rdf,i_rdf))
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+ call md_abort('Could not allocate irdf',0)
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print*,'rdf allocated in rdfhdr ',nrdf*nsel*mwa
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c
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return
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end
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subroutine ana_rdfhdr(irdf)
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c
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implicit none
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c
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#include "ana_common.fh"
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#include "global.fh"
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#include "mafdecls.fh"
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#include "msgids.fh"
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#include "rtdb.fh"
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c
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integer irdf(nsel,mwa,nrdf)
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c
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character*255 fname
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integer i,j,k,lq,l,m
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c
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fname=filtrj
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lq=index(filtrj,'?')
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if(lq.gt.0) then
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fname=filtrj(1:lq-1)//cnum//filtrj(lq+1:index(filtrj,' ')-1)
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endif
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lq=index(fname,'.trj')
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fname(lq:lq+3)='.rdf'
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c
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open(unit=lfnrdf,file=fname(1:index(fname,' ')-1),
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+ status='unknown')
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c
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write(*,3333) fname(1:index(fname,' ')-1)
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3333 format(/,' Opening rdf file ',a)
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rewind(lfnrdf)
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c
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numrdf=0
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c
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do 1 i=1,nrdf
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do 2 j=1,mwa
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do 3 k=1,nsel
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irdf(k,j,i)=0
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3 continue
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2 continue
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1 continue
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c
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print*,'rdf set to zero in rdfhdr'
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c
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return
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end
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subroutine ana_rdf(isel,xs,xw,irdf)
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c
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implicit none
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c
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#include "ana_common.fh"
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#include "global.fh"
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#include "mafdecls.fh"
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#include "msgids.fh"
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#include "rtdb.fh"
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c
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integer isel(msa),irdf(nsel,mwa,nrdf)
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real*8 xs(msa,3),xw(mwm,mwa,3)
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integer i,j,k,l,m
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real*8 d
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c
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i=0
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do 1 j=1,nsa
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if(isel(j).gt.0) then
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i=i+1
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do 2 k=1,nwm
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do 3 l=1,nwa
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d=sqrt((xs(j,1)-xw(k,l,1))**2+(xs(j,2)-xw(k,l,2))**2+
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+ (xs(j,3)-xw(k,l,3))**2)
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m=int(dble(nrdf*rrdf)/d)
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if(m.le.nrdf) irdf(i,l,m)=irdf(i,l,m)+1
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3 continue
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2 continue
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endif
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1 continue
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c
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numrdf=numrdf+1
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c
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return
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end
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subroutine ana_rdfwrt(isel,irdf)
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c
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implicit none
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c
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#include "ana_common.fh"
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#include "global.fh"
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#include "mafdecls.fh"
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#include "msgids.fh"
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#include "rtdb.fh"
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c
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integer isel(msa)
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integer irdf(nsel,mwa,nrdf)
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c
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integer i,j,k,l,m
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real*8 d
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c
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write(*,'(a)') 'ANA_RDFWRT'
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c
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do 4 i=1,nsel
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do 5 m=1,nrdf
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write(*,'(2i5,10i10)') i,m,(irdf(i,l,m),l=1,nwa)
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5 continue
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4 continue
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c
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c i=0
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c do 1 j=1,nsa
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c if(isel(j).gt.0) then
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c i=i+1
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c do 2 k=1,nrdf
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c d=dble(k)*rrdf/dble(nrdf)
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c write(*,1000) d,(irdf(i,l,k),l=1,nwa)
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c 1000 format(f12.6,10i5)
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c 2 continue
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c endif
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c 1 continue
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c
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close(unit=lfnrdf,status='keep')
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write(*,'(a)') ' Closing rdf file '
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c
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return
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end
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@ -1,6 +1,6 @@
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logical function ana_rdfram(x,ix,w)
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c
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c $Id: ana_rdfram.F,v 1.32 2003-12-03 05:04:04 d3j191 Exp $
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c $Id: ana_rdfram.F,v 1.33 2004-03-06 03:41:15 d3j191 Exp $
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c
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implicit none
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c
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|
|
@ -15,7 +15,6 @@ c
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character*108 card
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integer i,j,k,lq
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character*255 fname
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character*3 cnum
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c
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logical succes
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real*8 timp
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|
|
@ -141,6 +140,7 @@ c
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c
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close(unit=lfntrj)
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write(*,'(a)') ' Closing trj file '
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if(lrdf) call ana_rdfwrt()
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c
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fname=filtrj
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c
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|
@ -156,6 +156,8 @@ c
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+ status='old',err=9998)
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write(*,3333) fname(1:index(fname,' ')-1)
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3333 format(/,' Opening trj file ',a)
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c
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if(lrdf) call ana_rdfhdr(int_mb(i_rdf))
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goto 100
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c
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9998 continue
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|
|
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|
|
@ -1,16 +1,16 @@
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subroutine ana_rdhdr(sgmnam)
|
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c
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c $Id: ana_rdhdr.F,v 1.15 2003-10-19 03:31:01 d3j191 Exp $
|
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c $Id: ana_rdhdr.F,v 1.16 2004-03-06 03:41:15 d3j191 Exp $
|
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c
|
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implicit none
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c
|
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#include "ana_common.fh"
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#include "mafdecls.fh"
|
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c
|
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character*16 sgmnam(msa)
|
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character*80 card
|
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character*255 fname
|
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integer i,lq
|
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character*3 cnum
|
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c
|
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integer ib,jb,nsb,nwb
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c
|
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|
|
@ -34,6 +34,7 @@ c
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write(*,3333) fname(1:index(fname,' ')-1)
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3333 format(/,' Opening trj file ',a)
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rewind(lfntrj)
|
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if(lrdf) call ana_rdfhdr(int_mb(i_rdf))
|
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1 continue
|
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read(lfntrj,1000,err=9998,end=9997) card
|
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1000 format(a)
|
||||
|
|
|
|||
|
|
@ -5,6 +5,7 @@ c
|
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#include "mafdecls.fh"
|
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#include "global.fh"
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#include "msgids.fh"
|
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#include "util.fh"
|
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#include "ana_common.fh"
|
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c
|
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character*16 sgmnam(msa)
|
||||
|
|
@ -12,14 +13,14 @@ c
|
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integer iram(msgm,7),imol(msa),ibnd(msb,2)
|
||||
c
|
||||
character*1 cdummy
|
||||
integer i,j,nat,naq,i_tmp,l_tmp,i_itmp,l_itmp
|
||||
integer i,j,k,nat,naq,nparm,nseq,i_tmp,l_tmp,i_itmp,l_itmp
|
||||
integer naw,nbw,nhw,ndw,now,ntw,nnw
|
||||
integer nas,nbs,num
|
||||
character*5 sname,aname
|
||||
c
|
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ltop=.false.
|
||||
c
|
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do 9 i=1,nsgm
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do 1 i=1,nsgm
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iram(i,1)=0
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iram(i,2)=0
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iram(i,3)=0
|
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|
|
@ -27,37 +28,47 @@ c
|
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iram(i,5)=0
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iram(i,6)=0
|
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iram(i,7)=0
|
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9 continue
|
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1 continue
|
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c
|
||||
if(me.eq.0) then
|
||||
c
|
||||
open(unit=lfntop,file=filtop(1:index(filtop,' ')-1),
|
||||
+ form='formatted',status='old',err=999)
|
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c
|
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c print*,'TOPOLOGY FILE ',filtop(1:index(filtop,' ')-1)
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read(lfntop,1000,end=999,err=999) cdummy
|
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read(lfntop,1000) cdummy
|
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read(lfntop,1000) cdummy
|
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read(lfntop,1000) cdummy
|
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read(lfntop,1000) cdummy
|
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1000 format(a1)
|
||||
read(lfntop,1001) nparm
|
||||
read(lfntop,1001) nat
|
||||
read(lfntop,1001) naq
|
||||
read(lfntop,1001) nseq
|
||||
read(lfntop,1000) cdummy
|
||||
1001 format(i5)
|
||||
do 1 i=1,nat
|
||||
do 2 i=1,nat*nparm
|
||||
read(lfntop,1000) cdummy
|
||||
1 continue
|
||||
do 2 i=1,nat
|
||||
do 3 j=i,nat
|
||||
read(lfntop,1000) cdummy
|
||||
read(lfntop,1000) cdummy
|
||||
3 continue
|
||||
2 continue
|
||||
do 3 i=1,nat
|
||||
do 4 j=i,nat
|
||||
do 5 k=1,nparm
|
||||
read(lfntop,1000) cdummy
|
||||
5 continue
|
||||
4 continue
|
||||
3 continue
|
||||
if(.not.ma_push_get(mt_dbl,naq,'tmp',l_tmp,i_tmp))
|
||||
+ call md_abort('Failed to allocate tmp',0)
|
||||
do 4 i=1,naq
|
||||
do 6 i=1,naq
|
||||
read(lfntop,1002) dbl_mb(i_tmp-1+i)
|
||||
1002 format(f12.6)
|
||||
4 continue
|
||||
1002 format(5x,f12.6)
|
||||
do 7 j=1,nparm-1
|
||||
read(lfntop,1000) cdummy
|
||||
7 continue
|
||||
6 continue
|
||||
do 8 i=1,nseq
|
||||
read(lfntop,1000) cdummy
|
||||
8 continue
|
||||
read(lfntop,1003) naw,nbw,nhw,ndw,now,ntw,nnw
|
||||
1003 format(5i7,2i10)
|
||||
read(lfntop,1003) nas,nbs
|
||||
|
|
@ -66,20 +77,22 @@ c
|
|||
rewind(44)
|
||||
write(44,2003) naw,nas,nbs
|
||||
2003 format(3i10)
|
||||
do 7 i=1,naw
|
||||
do 9 i=1,naw
|
||||
read(lfntop,1005) sname,aname,num,num,j
|
||||
write(44,2004) sname,aname
|
||||
2004 format(2a5,i6)
|
||||
qw(i)=dbl_mb(i_tmp-1+j)
|
||||
7 continue
|
||||
do 19 i=1,nbw
|
||||
9 continue
|
||||
do 10 i=1,nbw
|
||||
read(lfntop,'(2i7)') ibndw(i,1),ibndw(i,2)
|
||||
do 11 j=1,nparm
|
||||
read(lfntop,1000) cdummy
|
||||
19 continue
|
||||
nat=2*(nhw+ndw+now)
|
||||
do 5 i=1,nat
|
||||
11 continue
|
||||
10 continue
|
||||
nat=4*(nhw+ndw+now)
|
||||
do 12 i=1,nat
|
||||
read(lfntop,1000) cdummy
|
||||
5 continue
|
||||
12 continue
|
||||
if(ntw.gt.0) then
|
||||
read(lfntop,1004) (j,i=1,ntw)
|
||||
read(lfntop,1004) (j,i=1,ntw)
|
||||
|
|
@ -90,9 +103,12 @@ c
|
|||
read(lfntop,1004) (j,i=1,nnw)
|
||||
endif
|
||||
read(lfntop,1000) cdummy
|
||||
do 13 i=1,nparm
|
||||
read(lfntop,1000) cdummy
|
||||
13 continue
|
||||
if(.not.ma_push_get(mt_int,nas,'itmp',l_itmp,i_itmp))
|
||||
+ call md_abort('Failed to allocate itmp',0)
|
||||
do 6 i=1,nas
|
||||
do 14 i=1,nas
|
||||
read(lfntop,1005) sname,aname,imol(i),num,j
|
||||
1005 format(a5,5x,a5,6x,2i5,15x,i5)
|
||||
write(44,2004) sname,aname,num
|
||||
|
|
@ -104,12 +120,14 @@ c
|
|||
if(aname.eq.' C ') iram(num,4)=i
|
||||
if(aname.eq.' H ') iram(num,6)=i
|
||||
if(aname.eq.' O ') iram(num,7)=i
|
||||
6 continue
|
||||
do 8 i=1,nbs
|
||||
14 continue
|
||||
do 15 i=1,nbs
|
||||
read(lfntop,1006) j,num
|
||||
ibnd(i,1)=j
|
||||
ibnd(i,2)=num
|
||||
do 16 k=1,nparm
|
||||
read(lfntop,1000) cdummy
|
||||
16 continue
|
||||
1006 format(2i7)
|
||||
write(44,2005) j,num
|
||||
2005 format(2i8)
|
||||
|
|
@ -125,7 +143,7 @@ c
|
|||
iram(int_mb(i_itmp-1+num),5)=j
|
||||
endif
|
||||
endif
|
||||
8 continue
|
||||
15 continue
|
||||
if(.not.ma_pop_stack(l_itmp))
|
||||
+ call md_abort('Failed to deallocate itmp',0)
|
||||
close(unit=44)
|
||||
|
|
@ -146,6 +164,7 @@ c
|
|||
endif
|
||||
endif
|
||||
c
|
||||
c print*,'ANA_RDTOP DONE'
|
||||
return
|
||||
end
|
||||
subroutine ana_siztop()
|
||||
|
|
@ -160,10 +179,11 @@ c
|
|||
character*1 cdummy
|
||||
real*8 rdummy
|
||||
c
|
||||
integer i,j,nat,naq
|
||||
integer i,j,k,nat,naq,nparm,nseq
|
||||
integer naw,nbw,nhw,ndw,now,ntw,nnw
|
||||
integer nas,nbs,num
|
||||
character*5 sname,aname
|
||||
character*80 string
|
||||
c
|
||||
ltop=.false.
|
||||
nsgm=0
|
||||
|
|
@ -177,24 +197,31 @@ c
|
|||
read(lfntop,1000) cdummy
|
||||
read(lfntop,1000) cdummy
|
||||
read(lfntop,1000) cdummy
|
||||
read(lfntop,1000) cdummy
|
||||
1000 format(a1)
|
||||
5000 format(a)
|
||||
read(lfntop,1001) nparm
|
||||
read(lfntop,1001) nat
|
||||
read(lfntop,1001) naq
|
||||
read(lfntop,1001) nseq
|
||||
1001 format(i5)
|
||||
do 1 i=1,nat
|
||||
read(lfntop,1000) cdummy
|
||||
do 1 i=1,nat*nparm
|
||||
read(lfntop,1000) cdummy
|
||||
1 continue
|
||||
do 2 i=1,nat
|
||||
do 3 j=i,nat
|
||||
do 4 k=1,nparm
|
||||
read(lfntop,1000) cdummy
|
||||
read(lfntop,1000) cdummy
|
||||
4 continue
|
||||
3 continue
|
||||
2 continue
|
||||
do 4 i=1,naq
|
||||
do 5 i=1,naq*nparm
|
||||
read(lfntop,1002) rdummy
|
||||
1002 format(f12.6)
|
||||
4 continue
|
||||
1002 format(5x,f12.6)
|
||||
5 continue
|
||||
do 6 i=1,nseq
|
||||
read(lfntop,1000) cdummy
|
||||
6 continue
|
||||
read(lfntop,1003) naw,nbw,nhw,ndw,now,ntw,nnw
|
||||
1003 format(5i7,2i10)
|
||||
mwb=nbw
|
||||
|
|
@ -204,10 +231,10 @@ c
|
|||
read(lfntop,1005) sname,aname,num,j
|
||||
2004 format(2a5,i6)
|
||||
7 continue
|
||||
nat=2*(nbw+nhw+ndw+now)
|
||||
do 5 i=1,nat
|
||||
nat=4*(nbw+nhw+ndw+now)
|
||||
do 8 i=1,nat
|
||||
read(lfntop,1000) cdummy
|
||||
5 continue
|
||||
8 continue
|
||||
if(ntw.gt.0) then
|
||||
read(lfntop,1004) (j,i=1,ntw)
|
||||
read(lfntop,1004) (j,i=1,ntw)
|
||||
|
|
@ -218,17 +245,20 @@ c
|
|||
read(lfntop,1004) (j,i=1,nnw)
|
||||
endif
|
||||
read(lfntop,1000) cdummy
|
||||
do 6 i=1,nas
|
||||
do 9 i=1,nparm
|
||||
read(lfntop,1000) cdummy
|
||||
9 continue
|
||||
do 10 i=1,nas
|
||||
read(lfntop,1005) sname,aname,num,j
|
||||
1005 format(a5,5x,a5,11x,i5,15x,i5)
|
||||
nsgm=max(nsgm,num)
|
||||
6 continue
|
||||
do 8 i=1,nbs
|
||||
10 continue
|
||||
do 11 i=1,nbs
|
||||
read(lfntop,1006) j,num
|
||||
read(lfntop,1000) cdummy
|
||||
1006 format(2i7)
|
||||
2005 format(2i8)
|
||||
8 continue
|
||||
11 continue
|
||||
close(unit=lfntop)
|
||||
c
|
||||
msgm=nsgm
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine ana_task
|
||||
c
|
||||
c $Id: ana_task.F,v 1.94 2003-12-03 05:04:05 d3j191 Exp $
|
||||
c $Id: ana_task.F,v 1.95 2004-03-06 03:41:15 d3j191 Exp $
|
||||
c
|
||||
implicit none
|
||||
c
|
||||
|
|
@ -41,6 +41,7 @@ c
|
|||
lfnloc=70
|
||||
lfnhba=71
|
||||
lfnecc=72
|
||||
lfnrdf=73
|
||||
lfnref=76
|
||||
lfntrj=77
|
||||
lfncop=78
|
||||
|
|
@ -105,6 +106,7 @@ c
|
|||
lesd=.false.
|
||||
lloc=.false.
|
||||
lhbond=.false.
|
||||
lrdf=.false.
|
||||
c
|
||||
nave=0
|
||||
ndata=0
|
||||
|
|
@ -481,6 +483,15 @@ c
|
|||
goto 1
|
||||
endif
|
||||
c
|
||||
c radial distribution function
|
||||
c ----------------------------
|
||||
c
|
||||
if(card(1:6).eq.'rdf ') then
|
||||
read(card,'(7x,i7,f12.6)') nrdf,rrdf
|
||||
lrdf=.true.
|
||||
goto 1
|
||||
endif
|
||||
c
|
||||
c order parameters
|
||||
c ----------------
|
||||
c
|
||||
|
|
@ -861,6 +872,11 @@ c
|
|||
filhba=string(1:index(string,' ')-1)//'.hba'
|
||||
fildie=string(1:index(string,' ')-1)//'.die'
|
||||
time=0.0d0
|
||||
c
|
||||
if(lrdf) then
|
||||
call ana_rdf_init()
|
||||
print*,'rdf_init'
|
||||
endif
|
||||
c
|
||||
c read file header
|
||||
c
|
||||
|
|
@ -1017,6 +1033,11 @@ c
|
|||
+ dbl_mb(i_wt),dbl_mb(i_xdat),i,int_mb(i_wrk))
|
||||
3307 continue
|
||||
endif
|
||||
c
|
||||
if(lrdf) then
|
||||
call ana_rdf(int_mb(i_isel),dbl_mb(i_xdat),dbl_mb(i_wdat),
|
||||
+ int_mb(i_rdf))
|
||||
endif
|
||||
c
|
||||
if(ngroups.gt.0) then
|
||||
if(me.eq.0) write(lfngrp,4004) time
|
||||
|
|
@ -1056,15 +1077,11 @@ c
|
|||
+ call md_abort('Failed to deallocate hist',0)
|
||||
close(unit=lfnhis)
|
||||
endif
|
||||
c
|
||||
if(lhbond) then
|
||||
if(.not.ma_pop_stack(l_temp))
|
||||
+ call md_abort('Failed to deallocate temp',0)
|
||||
endif
|
||||
c
|
||||
if(me.eq.0) then
|
||||
close(unit=lfntrj)
|
||||
write(*,'(a)') ' Closing trj file '
|
||||
if(lrdf) call ana_rdfwrt(int_mb(i_isel),int_mb(i_rdf))
|
||||
if(lana) then
|
||||
close(unit=lfnana)
|
||||
write(*,'(a)') ' Closing scn file '
|
||||
|
|
@ -1105,6 +1122,17 @@ c
|
|||
3304 continue
|
||||
endif
|
||||
endif
|
||||
c
|
||||
if(lrdf) then
|
||||
print*,'deallocating rdf'
|
||||
if(.not.ma_pop_stack(l_rdf))
|
||||
+ call md_abort('Failed to deallocate rdf',0)
|
||||
endif
|
||||
c
|
||||
if(lhbond) then
|
||||
if(.not.ma_pop_stack(l_temp))
|
||||
+ call md_abort('Failed to deallocate temp',0)
|
||||
endif
|
||||
c
|
||||
nbnds=0
|
||||
nangs=0
|
||||
|
|
@ -1457,6 +1485,7 @@ c
|
|||
endif
|
||||
c
|
||||
if(me.eq.0) close(unit=lfncmd,status='delete')
|
||||
c if(me.eq.0) close(unit=lfncmd,status='keep')
|
||||
c
|
||||
if(active) call ana_edfinal()
|
||||
c
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine ana_wthdr(iunit,fmt,sgmnam,tag,isel,logw)
|
||||
c
|
||||
c $Id: ana_wthdr.F,v 1.18 2003-10-19 03:31:02 d3j191 Exp $
|
||||
c $Id: ana_wthdr.F,v 1.19 2004-03-06 03:41:15 d3j191 Exp $
|
||||
c
|
||||
implicit none
|
||||
c
|
||||
|
|
@ -10,7 +10,7 @@ c
|
|||
integer isel(msa)
|
||||
integer iunit
|
||||
character*3 fmt
|
||||
character*4 cnum
|
||||
character*4 cdnum
|
||||
character*255 fname
|
||||
character*24 tag(msa,2)
|
||||
logical logw
|
||||
|
|
@ -42,8 +42,8 @@ c
|
|||
fname=filcop
|
||||
if(mcopf.gt.0) then
|
||||
lq=index(filcop,'.')
|
||||
write(cnum,'(a1,i3.3)') '_',icopf
|
||||
fname=filcop(1:lq-1)//cnum//filcop(lq:index(filcop,' ')-1)
|
||||
write(cdnum,'(a1,i3.3)') '_',icopf
|
||||
fname=filcop(1:lq-1)//cdnum//filcop(lq:index(filcop,' ')-1)
|
||||
endif
|
||||
if(binary) then
|
||||
open(unit=lfncop,file=fname(1:index(fname,' ')-1),
|
||||
|
|
@ -60,8 +60,8 @@ c
|
|||
fname=filsup
|
||||
if(msupf.gt.0) then
|
||||
lq=index(filsup,'.')
|
||||
write(cnum,'(a1,i3.3)') '_',isupf
|
||||
fname=filsup(1:lq-1)//cnum//filsup(lq:index(filsup,' ')-1)
|
||||
write(cdnum,'(a1,i3.3)') '_',isupf
|
||||
fname=filsup(1:lq-1)//cdnum//filsup(lq:index(filsup,' ')-1)
|
||||
endif
|
||||
if(binary) then
|
||||
open(unit=lfnsup,file=fname(1:index(fname,' ')-1),
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue