/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/ |
H A D | argos_prep_protein.F | 13 if(sgmnam(1:3).eq.'ALA'.or.sgmnam(1:3).eq.'ARG'.or. 14 + sgmnam(1:3).eq.'ASN'.or.sgmnam(1:3).eq.'ASP'.or. 15 + sgmnam(1:3).eq.'CYS'.or.sgmnam(1:3).eq.'GLN'.or. 16 + sgmnam(1:3).eq.'GLU'.or.sgmnam(1:3).eq.'GLY'.or. 17 + sgmnam(1:3).eq.'HIS'.or.sgmnam(1:3).eq.'ILE'.or. 18 + sgmnam(1:3).eq.'LEU'.or.sgmnam(1:3).eq.'LYS'.or. 19 + sgmnam(1:3).eq.'MET'.or.sgmnam(1:3).eq.'PHE'.or. 20 + sgmnam(1:3).eq.'PRO'.or.sgmnam(1:3).eq.'SER'.or. 21 + sgmnam(1:3).eq.'THR'.or.sgmnam(1:3).eq.'TRP'.or. 24 if(sgmnam(1:3).eq.'ASH'.or.sgmnam(1:3).eq.'CYX'.or. [all …]
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H A D | argos_prepare_protein.F | 13 if(sgmnam(1:3).eq.'ALA'.or.sgmnam(1:3).eq.'ARG'.or. 14 + sgmnam(1:3).eq.'ASN'.or.sgmnam(1:3).eq.'ASP'.or. 15 + sgmnam(1:3).eq.'CYS'.or.sgmnam(1:3).eq.'GLN'.or. 16 + sgmnam(1:3).eq.'GLU'.or.sgmnam(1:3).eq.'GLY'.or. 17 + sgmnam(1:3).eq.'HIS'.or.sgmnam(1:3).eq.'ILE'.or. 18 + sgmnam(1:3).eq.'LEU'.or.sgmnam(1:3).eq.'LYS'.or. 19 + sgmnam(1:3).eq.'MET'.or.sgmnam(1:3).eq.'PHE'.or. 20 + sgmnam(1:3).eq.'PRO'.or.sgmnam(1:3).eq.'SER'.or. 21 + sgmnam(1:3).eq.'THR'.or.sgmnam(1:3).eq.'TRP'.or. 24 if(sgmnam(1:3).eq.'ASH'.or.sgmnam(1:3).eq.'CYX'.or. [all …]
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H A D | argos_prepare_nucleic.F | 9 character*5 sgmnam 13 if(sgmnam(1:3).eq.'A '.or.sgmnam(1:3).eq.'+A '.or. 14 + sgmnam(1:3).eq.'C '.or.sgmnam(1:3).eq.'+C '.or. 15 + sgmnam(1:3).eq.'G '.or.sgmnam(1:3).eq.'+G '.or. 16 + sgmnam(1:3).eq.'I '.or.sgmnam(1:3).eq.'+I '.or. 17 + sgmnam(1:3).eq.'T '.or.sgmnam(1:3).eq.'+T '.or. 18 + sgmnam(1:3).eq.'U '.or.sgmnam(1:3).eq.'+U ') return 20 if(sgmnam(1:3).eq.'DA '.or.sgmnam(1:3).eq.'RA '.or. 21 + sgmnam(1:3).eq.'DC '.or.sgmnam(1:3).eq.'RC '.or. 22 + sgmnam(1:3).eq.'DG '.or.sgmnam(1:3).eq.'RG '.or. [all …]
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H A D | argos_prep_nucleic.F | 9 character*5 sgmnam 13 if(sgmnam(1:3).eq.'A '.or.sgmnam(1:3).eq.'+A '.or. 14 + sgmnam(1:3).eq.'C '.or.sgmnam(1:3).eq.'+C '.or. 15 + sgmnam(1:3).eq.'G '.or.sgmnam(1:3).eq.'+G '.or. 16 + sgmnam(1:3).eq.'I '.or.sgmnam(1:3).eq.'+I '.or. 17 + sgmnam(1:3).eq.'T '.or.sgmnam(1:3).eq.'+T '.or. 18 + sgmnam(1:3).eq.'U '.or.sgmnam(1:3).eq.'+U ') return 20 if(sgmnam(1:3).eq.'DA '.or.sgmnam(1:3).eq.'RA '.or. 21 + sgmnam(1:3).eq.'DC '.or.sgmnam(1:3).eq.'RC '.or. 22 + sgmnam(1:3).eq.'DG '.or.sgmnam(1:3).eq.'RG '.or. [all …]
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H A D | argos_diana_ramhdr.F | 1 subroutine argos_diana_ramhdr(sgmnam,iram) argument 9 character*16 sgmnam(nsa) 17 if(sgmnam(i)(11:16).ne.sgmnam(i+1)(11:16)) goto 2 20 read(sgmnam(i)(11:16),'(i6)') j 29 if(sgmnam(i)(11:16).ne.sgmnam(i+1)(11:16)) goto 4 32 read(sgmnam(i)(11:16),'(i6)') j 34 + write(lfnram,1002) sgmnam(i)(1:5),sgmnam(i)(11:16)
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H A D | argos_diana_anahdr.F | 1 subroutine argos_diana_anahdr(sgmnam) argument 8 character*16 sgmnam(nsa) 18 write(atom(j),'(a5,a,a5)') sgmnam(idist(i,j,1))(12:16),':', 19 + sgmnam(idist(i,j,1))(6:10) 33 write(atom(j),'(a5,a,a5)') sgmnam(iangl(i,j,1))(12:16),':', 34 + sgmnam(iangl(i,j,1))(6:10) 47 write(atom(j),'(a5,a,a5)') sgmnam(itors(i,j,1))(12:16),':', 48 + sgmnam(itors(i,j,1))(6:10) 61 write(atom(j),'(a5,a,a5)') sgmnam(iimps(i,j,1))(12:16),':', 62 + sgmnam(iimps(i,j,1))(6:10)
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H A D | argos_diana_lochdr.F | 1 subroutine argos_diana_lochdr(sgmnam,imol,isel) argument 10 character*16 sgmnam(nsa) 28 write(lfnloc,1001) ia,imol(ia),sgmnam(ia)(11:16),sgmnam(ia)(1:5), 29 + sgmnam(ia)(6:10) 35 write(lfnloc,1001) i,imol(i),sgmnam(i)(11:16),sgmnam(i)(1:5), 36 + sgmnam(i)(6:10)
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H A D | argos_diana_wrtpdb.F | 1 subroutine argos_diana_wrtpdb(lfnpdb,filpdb,sgmnam,isel,xs, argument 10 character*16 sgmnam(msa) 40 write(lfnpdb,1001) i,sgmnam(i)(6:9),sgmnam(i)(1:3), 41 + sgmnam(i)(13:16),(1.0d1*xs(i,k),k=1,3) 47 write(lfnpdb,1001) i,sgmnam(i)(6:9),sgmnam(i)(1:3), 48 + sgmnam(i)(13:16),(1.0d1*xs(i,k),k=1,3) 55 read(sgmnam(nsa)(13:16),'(i4)') isoff
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/contrib/pdb_tools/pdb_amber2nwchem/ |
H A D | pre_protein.F | 13 if(sgmnam(1:3).eq.'ALA'.or.sgmnam(1:3).eq.'ARG'.or. 14 + sgmnam(1:3).eq.'ASN'.or.sgmnam(1:3).eq.'ASP'.or. 15 + sgmnam(1:3).eq.'CYS'.or.sgmnam(1:3).eq.'GLN'.or. 16 + sgmnam(1:3).eq.'GLU'.or.sgmnam(1:3).eq.'GLY'.or. 17 + sgmnam(1:3).eq.'HIS'.or.sgmnam(1:3).eq.'ILE'.or. 18 + sgmnam(1:3).eq.'LEU'.or.sgmnam(1:3).eq.'LYS'.or. 19 + sgmnam(1:3).eq.'MET'.or.sgmnam(1:3).eq.'PHE'.or. 20 + sgmnam(1:3).eq.'PRO'.or.sgmnam(1:3).eq.'SER'.or. 21 + sgmnam(1:3).eq.'THR'.or.sgmnam(1:3).eq.'TRP'.or. 24 if(sgmnam(1:3).eq.'ASH'.or.sgmnam(1:3).eq.'CYX'.or. [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/prepar/ |
H A D | pre_protein.F | 13 if(sgmnam(1:3).eq.'ALA'.or.sgmnam(1:3).eq.'ARG'.or. 14 + sgmnam(1:3).eq.'ASN'.or.sgmnam(1:3).eq.'ASP'.or. 15 + sgmnam(1:3).eq.'CYS'.or.sgmnam(1:3).eq.'GLN'.or. 16 + sgmnam(1:3).eq.'GLU'.or.sgmnam(1:3).eq.'GLY'.or. 17 + sgmnam(1:3).eq.'HIS'.or.sgmnam(1:3).eq.'ILE'.or. 18 + sgmnam(1:3).eq.'LEU'.or.sgmnam(1:3).eq.'LYS'.or. 19 + sgmnam(1:3).eq.'MET'.or.sgmnam(1:3).eq.'PHE'.or. 20 + sgmnam(1:3).eq.'PRO'.or.sgmnam(1:3).eq.'SER'.or. 21 + sgmnam(1:3).eq.'THR'.or.sgmnam(1:3).eq.'TRP'.or. 24 if(sgmnam(1:3).eq.'ASH'.or.sgmnam(1:3).eq.'CYX'.or. [all …]
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H A D | pre_nucleic.F | 9 character*5 sgmnam 13 if(sgmnam(1:3).eq.'A '.or.sgmnam(1:3).eq.'+A '.or. 14 + sgmnam(1:3).eq.'C '.or.sgmnam(1:3).eq.'+C '.or. 15 + sgmnam(1:3).eq.'G '.or.sgmnam(1:3).eq.'+G '.or. 16 + sgmnam(1:3).eq.'I '.or.sgmnam(1:3).eq.'+I '.or. 17 + sgmnam(1:3).eq.'T '.or.sgmnam(1:3).eq.'+T '.or. 18 + sgmnam(1:3).eq.'U '.or.sgmnam(1:3).eq.'+U ') return 20 if(sgmnam(1:3).eq.'DA '.or.sgmnam(1:3).eq.'RA '.or. 21 + sgmnam(1:3).eq.'DC '.or.sgmnam(1:3).eq.'RC '.or. 22 + sgmnam(1:3).eq.'DG '.or.sgmnam(1:3).eq.'RG '.or. [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/ |
H A D | argos_prep_protein.F | 13 if(sgmnam(1:3).eq.'ALA'.or.sgmnam(1:3).eq.'ARG'.or. 14 + sgmnam(1:3).eq.'ASN'.or.sgmnam(1:3).eq.'ASP'.or. 15 + sgmnam(1:3).eq.'CYS'.or.sgmnam(1:3).eq.'GLN'.or. 16 + sgmnam(1:3).eq.'GLU'.or.sgmnam(1:3).eq.'GLY'.or. 17 + sgmnam(1:3).eq.'HIS'.or.sgmnam(1:3).eq.'ILE'.or. 18 + sgmnam(1:3).eq.'LEU'.or.sgmnam(1:3).eq.'LYS'.or. 19 + sgmnam(1:3).eq.'MET'.or.sgmnam(1:3).eq.'PHE'.or. 20 + sgmnam(1:3).eq.'PRO'.or.sgmnam(1:3).eq.'SER'.or. 21 + sgmnam(1:3).eq.'THR'.or.sgmnam(1:3).eq.'TRP'.or. 24 if(sgmnam(1:3).eq.'ASH'.or.sgmnam(1:3).eq.'CYX'.or. [all …]
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H A D | argos_prepare_protein.F | 13 if(sgmnam(1:3).eq.'ALA'.or.sgmnam(1:3).eq.'ARG'.or. 14 + sgmnam(1:3).eq.'ASN'.or.sgmnam(1:3).eq.'ASP'.or. 15 + sgmnam(1:3).eq.'CYS'.or.sgmnam(1:3).eq.'GLN'.or. 16 + sgmnam(1:3).eq.'GLU'.or.sgmnam(1:3).eq.'GLY'.or. 17 + sgmnam(1:3).eq.'HIS'.or.sgmnam(1:3).eq.'ILE'.or. 18 + sgmnam(1:3).eq.'LEU'.or.sgmnam(1:3).eq.'LYS'.or. 19 + sgmnam(1:3).eq.'MET'.or.sgmnam(1:3).eq.'PHE'.or. 20 + sgmnam(1:3).eq.'PRO'.or.sgmnam(1:3).eq.'SER'.or. 21 + sgmnam(1:3).eq.'THR'.or.sgmnam(1:3).eq.'TRP'.or. 24 if(sgmnam(1:3).eq.'ASH'.or.sgmnam(1:3).eq.'CYX'.or. [all …]
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H A D | argos_prep_nucleic.F | 9 character*5 sgmnam 13 if(sgmnam(1:3).eq.'A '.or.sgmnam(1:3).eq.'+A '.or. 14 + sgmnam(1:3).eq.'C '.or.sgmnam(1:3).eq.'+C '.or. 15 + sgmnam(1:3).eq.'G '.or.sgmnam(1:3).eq.'+G '.or. 16 + sgmnam(1:3).eq.'I '.or.sgmnam(1:3).eq.'+I '.or. 17 + sgmnam(1:3).eq.'T '.or.sgmnam(1:3).eq.'+T '.or. 18 + sgmnam(1:3).eq.'U '.or.sgmnam(1:3).eq.'+U ') return 20 if(sgmnam(1:3).eq.'DA '.or.sgmnam(1:3).eq.'RA '.or. 21 + sgmnam(1:3).eq.'DC '.or.sgmnam(1:3).eq.'RC '.or. 22 + sgmnam(1:3).eq.'DG '.or.sgmnam(1:3).eq.'RG '.or. [all …]
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H A D | argos_prepare_nucleic.F | 9 character*5 sgmnam 13 if(sgmnam(1:3).eq.'A '.or.sgmnam(1:3).eq.'+A '.or. 14 + sgmnam(1:3).eq.'C '.or.sgmnam(1:3).eq.'+C '.or. 15 + sgmnam(1:3).eq.'G '.or.sgmnam(1:3).eq.'+G '.or. 16 + sgmnam(1:3).eq.'I '.or.sgmnam(1:3).eq.'+I '.or. 17 + sgmnam(1:3).eq.'T '.or.sgmnam(1:3).eq.'+T '.or. 18 + sgmnam(1:3).eq.'U '.or.sgmnam(1:3).eq.'+U ') return 20 if(sgmnam(1:3).eq.'DA '.or.sgmnam(1:3).eq.'RA '.or. 21 + sgmnam(1:3).eq.'DC '.or.sgmnam(1:3).eq.'RC '.or. 22 + sgmnam(1:3).eq.'DG '.or.sgmnam(1:3).eq.'RG '.or. [all …]
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H A D | argos_diana_ramhdr.F | 1 subroutine argos_diana_ramhdr(sgmnam,iram) argument 9 character*16 sgmnam(nsa) 17 if(sgmnam(i)(11:16).ne.sgmnam(i+1)(11:16)) goto 2 20 read(sgmnam(i)(11:16),'(i6)') j 29 if(sgmnam(i)(11:16).ne.sgmnam(i+1)(11:16)) goto 4 32 read(sgmnam(i)(11:16),'(i6)') j 34 + write(lfnram,1002) sgmnam(i)(1:5),sgmnam(i)(11:16)
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H A D | argos_diana_anahdr.F | 1 subroutine argos_diana_anahdr(sgmnam) argument 8 character*16 sgmnam(nsa) 18 write(atom(j),'(a5,a,a5)') sgmnam(idist(i,j,1))(12:16),':', 19 + sgmnam(idist(i,j,1))(6:10) 33 write(atom(j),'(a5,a,a5)') sgmnam(iangl(i,j,1))(12:16),':', 34 + sgmnam(iangl(i,j,1))(6:10) 47 write(atom(j),'(a5,a,a5)') sgmnam(itors(i,j,1))(12:16),':', 48 + sgmnam(itors(i,j,1))(6:10) 61 write(atom(j),'(a5,a,a5)') sgmnam(iimps(i,j,1))(12:16),':', 62 + sgmnam(iimps(i,j,1))(6:10)
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H A D | argos_diana_lochdr.F | 1 subroutine argos_diana_lochdr(sgmnam,imol,isel) argument 10 character*16 sgmnam(nsa) 28 write(lfnloc,1001) ia,imol(ia),sgmnam(ia)(11:16),sgmnam(ia)(1:5), 29 + sgmnam(ia)(6:10) 35 write(lfnloc,1001) i,imol(i),sgmnam(i)(11:16),sgmnam(i)(1:5), 36 + sgmnam(i)(6:10)
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H A D | argos_diana_wrtpdb.F | 1 subroutine argos_diana_wrtpdb(lfnpdb,filpdb,sgmnam,isel,xs, argument 10 character*16 sgmnam(msa) 40 write(lfnpdb,1001) i,sgmnam(i)(6:9),sgmnam(i)(1:3), 41 + sgmnam(i)(13:16),(1.0d1*xs(i,k),k=1,3) 47 write(lfnpdb,1001) i,sgmnam(i)(6:9),sgmnam(i)(1:3), 48 + sgmnam(i)(13:16),(1.0d1*xs(i,k),k=1,3) 55 read(sgmnam(nsa)(13:16),'(i4)') isoff
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/prepar/ |
H A D | pre_protein.F | 13 if(sgmnam(1:3).eq.'ALA'.or.sgmnam(1:3).eq.'ARG'.or. 14 + sgmnam(1:3).eq.'ASN'.or.sgmnam(1:3).eq.'ASP'.or. 15 + sgmnam(1:3).eq.'CYS'.or.sgmnam(1:3).eq.'GLN'.or. 16 + sgmnam(1:3).eq.'GLU'.or.sgmnam(1:3).eq.'GLY'.or. 17 + sgmnam(1:3).eq.'HIS'.or.sgmnam(1:3).eq.'ILE'.or. 18 + sgmnam(1:3).eq.'LEU'.or.sgmnam(1:3).eq.'LYS'.or. 19 + sgmnam(1:3).eq.'MET'.or.sgmnam(1:3).eq.'PHE'.or. 20 + sgmnam(1:3).eq.'PRO'.or.sgmnam(1:3).eq.'SER'.or. 21 + sgmnam(1:3).eq.'THR'.or.sgmnam(1:3).eq.'TRP'.or. 24 if(sgmnam(1:3).eq.'ASH'.or.sgmnam(1:3).eq.'CYX'.or. [all …]
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H A D | pre_nucleic.F | 9 character*5 sgmnam 13 if(sgmnam(1:3).eq.'A '.or.sgmnam(1:3).eq.'+A '.or. 14 + sgmnam(1:3).eq.'C '.or.sgmnam(1:3).eq.'+C '.or. 15 + sgmnam(1:3).eq.'G '.or.sgmnam(1:3).eq.'+G '.or. 16 + sgmnam(1:3).eq.'I '.or.sgmnam(1:3).eq.'+I '.or. 17 + sgmnam(1:3).eq.'T '.or.sgmnam(1:3).eq.'+T '.or. 18 + sgmnam(1:3).eq.'U '.or.sgmnam(1:3).eq.'+U ') return 20 if(sgmnam(1:3).eq.'DA '.or.sgmnam(1:3).eq.'RA '.or. 21 + sgmnam(1:3).eq.'DC '.or.sgmnam(1:3).eq.'RC '.or. 22 + sgmnam(1:3).eq.'DG '.or.sgmnam(1:3).eq.'RG '.or. [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/analyz/ |
H A D | ana_finish.F | 1 subroutine ana_finish(sgmnam,ltask) argument 10 character*16 sgmnam(nsa) 13 call ana_report(sgmnam,dbl_mb(i_xrms),int_mb(i_isel)) 82 subroutine ana_report(sgmnam,xrms,isel) argument 90 character*16 sgmnam(nsa) 109 write(lfnrms,1001) (sgmnam(i),i,isel(i), 121 if(sgmnam(i)(11:16).ne.sgmnam(i+1)(11:16)) goto 2 125 write(lfnrms,1002) sgmnam(i)(1:5),sgmnam(i)(11:16),
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H A D | ana_wrtpdb.F | 1 subroutine ana_wrtpdb(lfnpdb,filpdb,sgmnam,isel,xs, argument 10 character*16 sgmnam(msa) local 40 write(lfnpdb,1001) i,sgmnam(i)(6:9),sgmnam(i)(1:3), 41 + sgmnam(i)(13:16),(1.0d1*xs(i,k),k=1,3) 47 write(lfnpdb,1001) i,sgmnam(i)(6:9),sgmnam(i)(1:3), 48 + sgmnam(i)(13:16),(1.0d1*xs(i,k),k=1,3) 55 read(sgmnam(nsa)(13:16),'(i4)') isoff
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/analyz/ |
H A D | ana_finish.F | 1 subroutine ana_finish(sgmnam,ltask) argument 10 character*16 sgmnam(nsa) 13 call ana_report(sgmnam,dbl_mb(i_xrms),int_mb(i_isel)) 82 subroutine ana_report(sgmnam,xrms,isel) argument 90 character*16 sgmnam(nsa) 109 write(lfnrms,1001) (sgmnam(i),i,isel(i), 121 if(sgmnam(i)(11:16).ne.sgmnam(i+1)(11:16)) goto 2 125 write(lfnrms,1002) sgmnam(i)(1:5),sgmnam(i)(11:16),
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H A D | ana_wrtpdb.F | 1 subroutine ana_wrtpdb(lfnpdb,filpdb,sgmnam,isel,xs, argument 10 character*16 sgmnam(msa) 40 write(lfnpdb,1001) i,sgmnam(i)(6:9),sgmnam(i)(1:3), 41 + sgmnam(i)(13:16),(1.0d1*xs(i,k),k=1,3) 47 write(lfnpdb,1001) i,sgmnam(i)(6:9),sgmnam(i)(1:3), 48 + sgmnam(i)(13:16),(1.0d1*xs(i,k),k=1,3) 55 read(sgmnam(nsa)(13:16),'(i4)') isoff
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