| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/analyz/ |
| H A D | ana_hbond.F | 1 subroutine ana_hbond_init(snam,ibnd,ihbnd) argument
11 integer ibnd(msb,2),ihbnd(msa)
19 ihbnd(i)=0
34 if(ihbnd(ibnd(i,k)).eq.-1) then
88 integer isel(msa),ihbnd(msa)
112 integer ihbnd(msa),isel(msa),idone(mwm)
121 if(ihbnd(i)*ihbnd(j).lt.0.and.(isel(i).gt.0.or.isel(j).gt.0)) then
122 if(ihbnd(i).lt.0.and.ihbnd(j).eq.i) goto 2
123 if(ihbnd(j).lt.0.and.ihbnd(i).eq.j) goto 2
127 if(ihbnd(i).gt.0) then
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/diana/ |
| H A D | dia_hbond.F | 1 subroutine dia_hbond_init(snam,ibnd,ihbnd) argument
11 integer ibnd(msb,2),ihbnd(msa)
19 ihbnd(i)=0
34 if(ihbnd(ibnd(i,k)).eq.-1) then
88 integer isel(msa),ihbnd(msa)
112 integer ihbnd(msa),isel(msa),idone(mwm)
121 if(ihbnd(i)*ihbnd(j).lt.0.and.(isel(i).gt.0.or.isel(j).gt.0)) then
122 if(ihbnd(i).lt.0.and.ihbnd(j).eq.i) goto 2
123 if(ihbnd(j).lt.0.and.ihbnd(i).eq.j) goto 2
127 if(ihbnd(i).gt.0) then
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/analyz/ |
| H A D | ana_hbond.F | 1 subroutine ana_hbond_init(snam,ibnd,ihbnd) argument
11 integer ibnd(msb,2),ihbnd(msa)
19 ihbnd(i)=0
34 if(ihbnd(ibnd(i,k)).eq.-1) then
88 integer isel(msa),ihbnd(msa)
112 integer ihbnd(msa),isel(msa),idone(mwm)
121 if(ihbnd(i)*ihbnd(j).lt.0.and.(isel(i).gt.0.or.isel(j).gt.0)) then
122 if(ihbnd(i).lt.0.and.ihbnd(j).eq.i) goto 2
123 if(ihbnd(j).lt.0.and.ihbnd(i).eq.j) goto 2
127 if(ihbnd(i).gt.0) then
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/diana/ |
| H A D | dia_hbond.F | 1 subroutine dia_hbond_init(snam,ibnd,ihbnd) argument
11 integer ibnd(msb,2),ihbnd(msa)
19 ihbnd(i)=0
34 if(ihbnd(ibnd(i,k)).eq.-1) then
88 integer isel(msa),ihbnd(msa)
112 integer ihbnd(msa),isel(msa),idone(mwm)
121 if(ihbnd(i)*ihbnd(j).lt.0.and.(isel(i).gt.0.or.isel(j).gt.0)) then
122 if(ihbnd(i).lt.0.and.ihbnd(j).eq.i) goto 2
123 if(ihbnd(j).lt.0.and.ihbnd(i).eq.j) goto 2
127 if(ihbnd(i).gt.0) then
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/ |
| H A D | argos_diana_hbond.F | 1 subroutine argos_diana_hbond(xs,xw,isel,ihbnd,idone) argument
12 integer ihbnd(msa),isel(msa),idone(mwm)
21 if(ihbnd(i)*ihbnd(j).lt.0.and.(isel(i).gt.0.or.isel(j).gt.0)) then
22 if(ihbnd(i).lt.0.and.ihbnd(j).eq.i) goto 2
23 if(ihbnd(j).lt.0.and.ihbnd(i).eq.j) goto 2
27 if(ihbnd(i).gt.0) then
28 a=argos_diana_angle(xs,msa,xw,mwm,mwa,ihbnd(i),0,i,0,j,0)
30 a=argos_diana_angle(xs,msa,xw,mwm,mwa,ihbnd(j),0,j,0,i,0)
53 if(ihbnd(i)*ihbndw(k).lt.0.and.isel(i).gt.0) then
57 if(ihbnd(i).gt.0) then
[all …]
|
| H A D | argos_diana_hbond_init.F | 1 subroutine argos_diana_hbond_init(snam,ibnd,ihbnd) argument
11 integer ibnd(msb,2),ihbnd(msa)
19 ihbnd(i)=0
26 + snam(ibnd(i,j))(6:7).eq.' S') ihbnd(ibnd(i,j))=-1
34 if(ihbnd(ibnd(i,k)).eq.-1) then
43 + snam(ibnd(i,j))(6:7).eq.'9H') ihbnd(ibnd(i,j))=ibnd(i,k)
|
| H A D | argos_diana_hbond_header.F | 1 subroutine argos_diana_hbond_header(snam,isel,ihbnd) argument
9 integer isel(msa),ihbnd(msa)
16 write(lfnhba,1001) i,snam(i),isel(i),ihbnd(i)
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/ |
| H A D | argos_diana_hbond.F | 1 subroutine argos_diana_hbond(xs,xw,isel,ihbnd,idone) argument
12 integer ihbnd(msa),isel(msa),idone(mwm)
21 if(ihbnd(i)*ihbnd(j).lt.0.and.(isel(i).gt.0.or.isel(j).gt.0)) then
22 if(ihbnd(i).lt.0.and.ihbnd(j).eq.i) goto 2
23 if(ihbnd(j).lt.0.and.ihbnd(i).eq.j) goto 2
27 if(ihbnd(i).gt.0) then
28 a=argos_diana_angle(xs,msa,xw,mwm,mwa,ihbnd(i),0,i,0,j,0)
30 a=argos_diana_angle(xs,msa,xw,mwm,mwa,ihbnd(j),0,j,0,i,0)
53 if(ihbnd(i)*ihbndw(k).lt.0.and.isel(i).gt.0) then
57 if(ihbnd(i).gt.0) then
[all …]
|
| H A D | argos_diana_hbond_init.F | 1 subroutine argos_diana_hbond_init(snam,ibnd,ihbnd) argument
11 integer ibnd(msb,2),ihbnd(msa)
19 ihbnd(i)=0
26 + snam(ibnd(i,j))(6:7).eq.' S') ihbnd(ibnd(i,j))=-1
34 if(ihbnd(ibnd(i,k)).eq.-1) then
43 + snam(ibnd(i,j))(6:7).eq.'9H') ihbnd(ibnd(i,j))=ibnd(i,k)
|
| H A D | argos_diana_hbond_header.F | 1 subroutine argos_diana_hbond_header(snam,isel,ihbnd) argument
9 integer isel(msa),ihbnd(msa)
16 write(lfnhba,1001) i,snam(i),isel(i),ihbnd(i)
|