| /dports/science/tinker/tinker/source/ |
| H A D | bonds.f | 40 nbond = 0
45 nbond = nbond + 1
46 if (nbond .gt. maxbnd) then
52 ibnd(1,nbond) = i
53 ibnd(2,nbond) = k
54 bndlist(j,i) = nbond
57 bndlist(m,k) = nbond
|
| /dports/science/openbabel/openbabel-3.1.1/src/ |
| H A D | obfunctions.cpp | 41 FOR_BONDS_OF_ATOM(nbond, start) { in OBBondGetSmallestRingSize()
42 if (&*nbond == bond) continue; in OBBondGetSmallestRingSize()
43 if (!nbond->IsInRing()) continue; in OBBondGetSmallestRingSize()
44 OBAtom* nbr = nbond->GetNbrAtom(start); in OBBondGetSmallestRingSize()
61 FOR_BONDS_OF_ATOM(nbond, curr) { in OBBondGetSmallestRingSize()
62 if (!nbond->IsInRing()) continue; in OBBondGetSmallestRingSize()
63 OBAtom* nbr = nbond->GetNbrAtom(curr); in OBBondGetSmallestRingSize()
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
| H A D | molecule_kind_types.F | 183 nbond, & component
385 molecule_kind_set(imolecule_kind)%nbond = 0
660 IF (PRESENT(nbond)) nbond = molecule_kind%nbond
757 IF (PRESENT(nbond)) nbond = 0
776 nbond=ibond, &
789 IF (PRESENT(nbond)) nbond = nbond + ibond*nm
942 IF (PRESENT(nbond)) molecule_kind%nbond = nbond
1044 IF (molecule_kind%nbond > 0) &
1046 "Number of bonds: ", molecule_kind%nbond
1124 nbond=nbond, &
[all …]
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
| H A D | molecule_kind_types.F | 183 nbond, & component
385 molecule_kind_set(imolecule_kind)%nbond = 0
660 IF (PRESENT(nbond)) nbond = molecule_kind%nbond
757 IF (PRESENT(nbond)) nbond = 0
776 nbond=ibond, &
789 IF (PRESENT(nbond)) nbond = nbond + ibond*nm
942 IF (PRESENT(nbond)) molecule_kind%nbond = nbond
1044 IF (molecule_kind%nbond > 0) &
1046 "Number of bonds: ", molecule_kind%nbond
1124 nbond=nbond, &
[all …]
|
| /dports/science/xtb/xtb-6.4.1/src/ |
| H A D | geosum.f90 | 29 integer,allocatable :: bondlist(:,:),nbond(:),nty(:)
46 & rlist(n,150),bondlist(n,150),nbond(n),nty(nn))
54 nbond(i)=0
64 nbond(i)=nbond(i)+1
65 bondlist(i,nbond(i))=j
66 rlist (i,nbond(i))=r
81 do a=1,nbond(i)
99 do a=1,nbond(i)
126 m=nbond(i)
173 do ii=1,nbond(i)
[all …]
|
| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
| H A D | compute_pe_atom.cpp | 135 int nbond = nlocal; in compute_peratom() local
139 if (force->newton_bond) nbond += atom->nghost; in compute_peratom()
156 for (i = 0; i < nbond; i++) energy[i] += eatom[i]; in compute_peratom()
161 for (i = 0; i < nbond; i++) energy[i] += eatom[i]; in compute_peratom()
166 for (i = 0; i < nbond; i++) energy[i] += eatom[i]; in compute_peratom()
171 for (i = 0; i < nbond; i++) energy[i] += eatom[i]; in compute_peratom()
|
| /dports/lang/gcc9/gcc-9.4.0/gcc/testsuite/gcc.c-torture/compile/ |
| H A D | pr41987.c | 5 TYPE nbond; \
7 nbond = 0; \
8 ylm = ylm / nbond; \
|
| /dports/devel/arm-none-eabi-gcc492/gcc-4.9.2/gcc/testsuite/gcc.c-torture/compile/ |
| H A D | pr41987.c | 5 TYPE nbond; \
7 nbond = 0; \
8 ylm = ylm / nbond; \
|
| /dports/devel/riscv64-gcc/gcc-8.3.0/gcc/testsuite/gcc.c-torture/compile/ |
| H A D | pr41987.c | 5 TYPE nbond; \
7 nbond = 0; \
8 ylm = ylm / nbond; \
|
| /dports/devel/avr-gcc/gcc-10.2.0/gcc/testsuite/gcc.c-torture/compile/ |
| H A D | pr41987.c | 5 TYPE nbond; \
7 nbond = 0; \
8 ylm = ylm / nbond; \
|
| /dports/lang/gcc48/gcc-4.8.5/gcc/testsuite/gcc.c-torture/compile/ |
| H A D | pr41987.c | 5 TYPE nbond; \
7 nbond = 0; \
8 ylm = ylm / nbond; \
|
| /dports/devel/arm-none-eabi-gcc/gcc-8.4.0/gcc/testsuite/gcc.c-torture/compile/ |
| H A D | pr41987.c | 5 TYPE nbond; \
7 nbond = 0; \
8 ylm = ylm / nbond; \
|
| /dports/devel/riscv64-none-elf-gcc/gcc-8.4.0/gcc/testsuite/gcc.c-torture/compile/ |
| H A D | pr41987.c | 5 TYPE nbond; \
7 nbond = 0; \
8 ylm = ylm / nbond; \
|
| /dports/lang/gcc9-aux/gcc-9.1.0/gcc/testsuite/gcc.c-torture/compile/ |
| H A D | pr41987.c | 5 TYPE nbond; \
7 nbond = 0; \
8 ylm = ylm / nbond; \
|
| /dports/devel/aarch64-none-elf-gcc/gcc-8.4.0/gcc/testsuite/gcc.c-torture/compile/ |
| H A D | pr41987.c | 5 TYPE nbond; \
7 nbond = 0; \
8 ylm = ylm / nbond; \
|
| /dports/lang/gcc10/gcc-10.3.0/gcc/testsuite/gcc.c-torture/compile/ |
| H A D | pr41987.c | 5 TYPE nbond; \
7 nbond = 0; \
8 ylm = ylm / nbond; \
|
| /dports/lang/gcc9-devel/gcc-9-20211007/gcc/testsuite/gcc.c-torture/compile/ |
| H A D | pr41987.c | 5 TYPE nbond; \
7 nbond = 0; \
8 ylm = ylm / nbond; \
|
| /dports/devel/riscv32-unknown-elf-gcc/gcc-8.4.0/gcc/testsuite/gcc.c-torture/compile/ |
| H A D | pr41987.c | 5 TYPE nbond; \
7 nbond = 0; \
8 ylm = ylm / nbond; \
|
| /dports/lang/gcc11-devel/gcc-11-20211009/gcc/testsuite/gcc.c-torture/compile/ |
| H A D | pr41987.c | 5 TYPE nbond; \
7 nbond = 0; \
8 ylm = ylm / nbond; \
|
| /dports/lang/gcc8/gcc-8.5.0/gcc/testsuite/gcc.c-torture/compile/ |
| H A D | pr41987.c | 5 TYPE nbond; \
7 nbond = 0; \
8 ylm = ylm / nbond; \
|
| /dports/lang/gnat_util/gcc-6-20180516/gcc/testsuite/gcc.c-torture/compile/ |
| H A D | pr41987.c | 5 TYPE nbond; \
7 nbond = 0; \
8 ylm = ylm / nbond; \
|
| /dports/lang/gcc11/gcc-11.2.0/gcc/testsuite/gcc.c-torture/compile/ |
| H A D | pr41987.c | 5 TYPE nbond; \
7 nbond = 0; \
8 ylm = ylm / nbond; \
|
| /dports/misc/cxx_atomics_pic/gcc-11.2.0/gcc/testsuite/gcc.c-torture/compile/ |
| H A D | pr41987.c | 5 TYPE nbond; \
7 nbond = 0; \
8 ylm = ylm / nbond; \
|
| /dports/lang/gcc10-devel/gcc-10-20211008/gcc/testsuite/gcc.c-torture/compile/ |
| H A D | pr41987.c | 5 TYPE nbond; \
7 nbond = 0; \
8 ylm = ylm / nbond; \
|
| /dports/devel/mingw32-gcc/gcc-4.8.1/gcc/testsuite/gcc.c-torture/compile/ |
| H A D | pr41987.c | 5 TYPE nbond; \
7 nbond = 0; \
8 ylm = ylm / nbond; \
|