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subroutine smd_coordfile_natoms_par(nt)
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character*(33) filename
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pname = "smd_coordfile_natoms"
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rtdb_mode = rtdb_parallel(.false.)
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if (ga_nodeid().eq.master) then
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call smd_coordfile(filename,result)
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> pname//'no coord file found',0, 0)
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call smd_pdb_natoms(filename,nt)
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call ga_brdcst(msg_smd,nt,
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> ma_sizeof(mt_int,1,mt_byte),master)
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rtdb_mode = rtdb_parallel(rtdb_mode)
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subroutine smd_coordfile_read_coords(nt,c)
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#include "mafdecls.fh"
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double precision c(nt,3)
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character*(180) buffer
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character*(33) filename
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pname = "smd_coordfile_read_coords"
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call smd_coordfile_read_coords_seq(nt,c)
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subroutine smd_coordfile_read_coords1(nt,c)
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#include "mafdecls.fh"
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double precision c(3,nt)
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character*(180) buffer
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character*(33) filename
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pname = "smd_coordfile_read_coords"
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call smd_coordfile_read_coords_seq1(nt,c)
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subroutine smd_coordfile_read_coords_par(nt,c)
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#include "mafdecls.fh"
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#include "errquit.fh"
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double precision c(nt,3)
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character*(180) buffer
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character*(33) filename
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pname = "smd_coordfile_read_coords"
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rtdb_mode = rtdb_parallel(.false.)
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if (ga_nodeid().eq.master) then
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call smd_coordfile_read_coords_seq(nt,c)
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call ga_brdcst(msg_smd,c,
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> 3*nt*ma_sizeof(mt_dbl,1,mt_byte),master)
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rtdb_mode = rtdb_parallel(rtdb_mode)
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subroutine smd_coordfile_read_atomres_seq(nt,ta,tr,ir)
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#include "mafdecls.fh"
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#include "errquit.fh"
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#include "smd_const_data.fh"
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character*(180) buffer
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character*(33) filename
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pname = "smd_coordfile_read_atomres"
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call smd_coordfile(filename,result)
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> pname//'no coord file found',0, 0)
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call smd_pdb_read_atomres(filename,nt,ta,tr,ir)
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subroutine smd_coordfile_read_atomres(nt,ta,tr,ir)
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#include "mafdecls.fh"
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#include "errquit.fh"
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#include "smd_const_data.fh"
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character*(smd_string_size) ta(nt)
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character*(smd_string_size) tr(nt)
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character*(180) buffer
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character*(33) filename
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pname = "smd_coordfile_read_atomres"
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call smd_coordfile(filename,result)
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> pname//'no coord file found',0, 0)
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call smd_pdb_read_atomres(filename,nt,ta,tr,ir)
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subroutine smd_coordfile_natoms_seq(nt)
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#include "errquit.fh"
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character*(33) filename
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pname = "smd_coordfile_natoms"
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call smd_coordfile(filename,result)
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> pname//'no coord file found',0, 0)
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call smd_pdb_natoms(filename,nt)
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subroutine smd_coordfile_natoms(nt)
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#include "errquit.fh"
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character*(33) filename
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pname = "smd_coordfile_natoms"
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call smd_coordfile(filename,result)
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> pname//'no coord file found',0, 0)
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call smd_pdb_natoms(filename,nt)
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subroutine smd_coordfile_read_coords_seq(nt,c)
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#include "mafdecls.fh"
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#include "errquit.fh"
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double precision c(nt,3)
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character*(180) buffer
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character*(33) filename
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pname = "smd_coordfile_read_coords"
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call smd_coordfile(filename,result)
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> pname//'no coord file found',0, 0)
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call smd_pdb_read_coords(filename,nt,c)
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subroutine smd_coordfile_read_coords_seq1(nt,c)
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#include "mafdecls.fh"
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#include "errquit.fh"
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double precision c(3,nt)
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character*(180) buffer
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character*(33) filename
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pname = "smd_coordfile_read_coords"
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call smd_coordfile(filename,result)
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> pname//'no coord file found',0, 0)
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call smd_pdb_read_coords1(filename,nt,c)
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subroutine smd_coordfile(filename,result)
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#include "smd_rtdb_data.fh"
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#include "mafdecls.fh"
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character*(*) filename
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pname = "smd_coordfile"
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c first check if source file was already defined in geom
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call smd_rtdb_get_string("geom:source",1,
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> call smd_rtdb_get_string("smd:coord:input",1,
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subroutine smd_coordfile_output(filename,result)
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#include "smd_rtdb_data.fh"
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#include "mafdecls.fh"
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character*(*) filename
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pname = "smd_coordfile"
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call smd_rtdb_get_string("smd:coord:output",1,
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c $Id: smd_coordfile.F 21176 2011-10-10 06:35:49Z d3y133 $