| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/graveyard/smd-subgroups/ |
| H A D | list_verlt.f | 18 integer eatm,nlist local
30 if(epoint(i).ne.epoint(i+1))eatm=epoint(i)
49 if((epoint(i).ne.epoint(i+1)).and.(elist(eatm).eq.j))then
51 eatm=min(eatm+1,(epoint(i+1)-1))
|
| H A D | list_excld.f | 15 integer ntype,eatm local
49 eatm=atmtype(i)
50 nexcl=iexcl(eatm)
66 elist(nelist)=i+exclpair(eatm,j)
|
| H A D | smd_vlist.F | 542 integer eatm
556 if(xp(i).ne.xp(i+1))eatm=xp(i)
576 if((xp(i).ne.xp(i+1)).and.(xl(eatm).eq.j))then
578 eatm=min(eatm+1,(xp(i+1)-1))
653 integer eatm
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/graveyard/smd-9-10-08/ |
| H A D | list_verlt.f | 18 integer eatm,nlist local
30 if(epoint(i).ne.epoint(i+1))eatm=epoint(i)
49 if((epoint(i).ne.epoint(i+1)).and.(elist(eatm).eq.j))then
51 eatm=min(eatm+1,(epoint(i+1)-1))
|
| H A D | list_excld.f | 15 integer ntype,eatm local
49 eatm=atmtype(i)
50 nexcl=iexcl(eatm)
66 elist(nelist)=i+exclpair(eatm,j)
|
| H A D | smd_vlist.F | 504 integer eatm
517 if(xp(i).ne.xp(i+1))eatm=xp(i)
537 if((xp(i).ne.xp(i+1)).and.(xl(eatm).eq.j))then
539 eatm=min(eatm+1,(xp(i+1)-1))
614 integer eatm
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/graveyard/smd-original/ |
| H A D | list_verlt.f | 14 integer eatm,nlist local
26 if(epoint(i).ne.epoint(i+1))eatm=epoint(i)
47 if((epoint(i).ne.epoint(i+1)).and.(elist(eatm).eq.j))then
49 eatm=min(eatm+1,(epoint(i+1)-1))
|
| H A D | list_excld.f | 11 integer ntype,eatm local
45 eatm=atmtype(i)
46 nexcl=iexcl(eatm)
62 elist(nelist)=i+exclpair(eatm,j)
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/graveyard/smd-serial/ |
| H A D | list_verlt.f | 18 integer eatm,nlist local
30 if(epoint(i).ne.epoint(i+1))eatm=epoint(i)
49 if((epoint(i).ne.epoint(i+1)).and.(elist(eatm).eq.j))then
51 eatm=min(eatm+1,(epoint(i+1)-1))
|
| H A D | list_excld.f | 15 integer ntype,eatm local
49 eatm=atmtype(i)
50 nexcl=iexcl(eatm)
66 elist(nelist)=i+exclpair(eatm,j)
|
| H A D | smd_vlist.F | 504 integer eatm
517 if(xp(i).ne.xp(i+1))eatm=xp(i)
537 if((xp(i).ne.xp(i+1)).and.(xl(eatm).eq.j))then
539 eatm=min(eatm+1,(xp(i+1)-1))
614 integer eatm
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/graveyard/smd-original/ |
| H A D | list_verlt.f | 14 integer eatm,nlist local
26 if(epoint(i).ne.epoint(i+1))eatm=epoint(i)
47 if((epoint(i).ne.epoint(i+1)).and.(elist(eatm).eq.j))then
49 eatm=min(eatm+1,(epoint(i+1)-1))
|
| H A D | list_excld.f | 11 integer ntype,eatm local
45 eatm=atmtype(i)
46 nexcl=iexcl(eatm)
62 elist(nelist)=i+exclpair(eatm,j)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/graveyard/smd-serial/ |
| H A D | list_verlt.f | 18 integer eatm,nlist local
30 if(epoint(i).ne.epoint(i+1))eatm=epoint(i)
49 if((epoint(i).ne.epoint(i+1)).and.(elist(eatm).eq.j))then
51 eatm=min(eatm+1,(epoint(i+1)-1))
|
| H A D | list_excld.f | 15 integer ntype,eatm local
49 eatm=atmtype(i)
50 nexcl=iexcl(eatm)
66 elist(nelist)=i+exclpair(eatm,j)
|
| H A D | smd_vlist.F | 504 integer eatm
517 if(xp(i).ne.xp(i+1))eatm=xp(i)
537 if((xp(i).ne.xp(i+1)).and.(xl(eatm).eq.j))then
539 eatm=min(eatm+1,(xp(i+1)-1))
614 integer eatm
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/graveyard/smd-9-10-08/ |
| H A D | list_verlt.f | 18 integer eatm,nlist local
30 if(epoint(i).ne.epoint(i+1))eatm=epoint(i)
49 if((epoint(i).ne.epoint(i+1)).and.(elist(eatm).eq.j))then
51 eatm=min(eatm+1,(epoint(i+1)-1))
|
| H A D | list_excld.f | 15 integer ntype,eatm local
49 eatm=atmtype(i)
50 nexcl=iexcl(eatm)
66 elist(nelist)=i+exclpair(eatm,j)
|
| H A D | smd_vlist.F | 504 integer eatm
517 if(xp(i).ne.xp(i+1))eatm=xp(i)
537 if((xp(i).ne.xp(i+1)).and.(xl(eatm).eq.j))then
539 eatm=min(eatm+1,(xp(i+1)-1))
614 integer eatm
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/graveyard/smd-subgroups/ |
| H A D | list_verlt.f | 18 integer eatm,nlist local
30 if(epoint(i).ne.epoint(i+1))eatm=epoint(i)
49 if((epoint(i).ne.epoint(i+1)).and.(elist(eatm).eq.j))then
51 eatm=min(eatm+1,(epoint(i+1)-1))
|
| H A D | list_excld.f | 15 integer ntype,eatm local
49 eatm=atmtype(i)
50 nexcl=iexcl(eatm)
66 elist(nelist)=i+exclpair(eatm,j)
|
| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Depictor/ |
| H A D | EmbeddedFrag.cpp | 41 EmbeddedAtom eatm; in EmbeddedFrag() local
42 eatm.aid = aid; in EmbeddedFrag()
45 eatm.loc = org; in EmbeddedFrag()
46 eatm.normal = normal; in EmbeddedFrag()
47 eatm.angle = -1.0; in EmbeddedFrag()
48 eatm.ccw = true; in EmbeddedFrag()
49 eatm.neighs.clear(); in EmbeddedFrag()
52 d_eatoms[aid] = eatm; in EmbeddedFrag()
744 EmbeddedAtom eatm; in addAtomToAtomWithAng() local
745 eatm.aid = aid; in addAtomToAtomWithAng()
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/smdlib/ |
| H A D | smd_vlist.F | 505 integer eatm
518 if(xp(i).ne.xp(i+1))eatm=xp(i)
538 if((xp(i).ne.xp(i+1)).and.(xl(eatm).eq.j))then
540 eatm=min(eatm+1,(xp(i+1)-1))
615 integer eatm
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/smdlib/ |
| H A D | smd_vlist.F | 505 integer eatm
518 if(xp(i).ne.xp(i+1))eatm=xp(i)
538 if((xp(i).ne.xp(i+1)).and.(xl(eatm).eq.j))then
540 eatm=min(eatm+1,(xp(i+1)-1))
615 integer eatm
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/graveyard/smd-new/ |
| H A D | smd_vlist.F | 542 integer eatm local
556 if(xp(i).ne.xp(i+1))eatm=xp(i)
576 if((xp(i).ne.xp(i+1)).and.(xl(eatm).eq.j))then
578 eatm=min(eatm+1,(xp(i+1)-1))
653 integer eatm local
|