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123456

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/
H A Dargos_prep_protein.F13 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 …]
H A Dargos_prepare_protein.F13 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 …]
H A Dargos_prepare_nucleic.F9 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 …]
H A Dargos_prep_nucleic.F9 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 …]
H A Dargos_diana_ramhdr.F1 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)
H A Dargos_diana_anahdr.F1 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)
H A Dargos_diana_lochdr.F1 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)
H A Dargos_diana_wrtpdb.F1 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
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/contrib/pdb_tools/pdb_amber2nwchem/
H A Dpre_protein.F13 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/prepar/
H A Dpre_protein.F13 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 …]
H A Dpre_nucleic.F9 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/
H A Dargos_prep_protein.F13 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 …]
H A Dargos_prepare_protein.F13 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 …]
H A Dargos_prep_nucleic.F9 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 …]
H A Dargos_prepare_nucleic.F9 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 …]
H A Dargos_diana_ramhdr.F1 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)
H A Dargos_diana_anahdr.F1 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)
H A Dargos_diana_lochdr.F1 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)
H A Dargos_diana_wrtpdb.F1 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/prepar/
H A Dpre_protein.F13 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 …]
H A Dpre_nucleic.F9 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/analyz/
H A Dana_finish.F1 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),
H A Dana_wrtpdb.F1 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/analyz/
H A Dana_finish.F1 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),
H A Dana_wrtpdb.F1 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

123456