| /dports/science/tinker/tinker/source/ |
| H A D | kopbend.f | 148 nopbend = 0
176 nopbend = nopbend + 1
177 iopb(nopbend) = i
185 nopbend = nopbend + 1
186 iopb(nopbend) = i
194 nopbend = nopbend + 1
274 nopbend = 0
316 nopbend = nopbend + 1
317 iopb(nopbend) = i
346 nopbend = nopbend + 1
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| H A D | eopbend3.f | 64 if (nopbend .eq. 0) return
69 if (debug .and. nopbend.ne.0) then
87 do iopbend = 1, nopbend
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| H A D | opbend.f | 22 integer nopbend
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| H A D | eopbend.f | 54 if (nopbend .eq. 0) return
65 do iopbend = 1, nopbend
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| H A D | eopbend1.f | 74 if (nopbend .eq. 0) return
85 do iopbend = 1, nopbend
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| H A D | analyze.f | 1254 if (use_opbend .and. nopbend.ne.0) then
1255 write (iout,80) nopbend
1469 do i = 1, nopbend
2277 if (nopbend .ne. 0) then
2278 write (iout,80) nopbend
2479 do i = 1, nopbend
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| H A D | eopbend2.f | 51 do iopbend = 1, nopbend
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| H A D | valence.f | 2704 do i = 1, nopbend
3198 do i = 1, nopbend
3246 do k = i+1, nopbend
3690 do i = 1, nopbend
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
| H A D | molecule_kind_types.F | 186 nopbend, & component
387 molecule_kind_set(imolecule_kind)%nopbend = 0
663 IF (PRESENT(nopbend)) nopbend = molecule_kind%nopbend
762 IF (PRESENT(nopbend)) nopbend = 0
781 nopbend=iopbend, &
794 IF (PRESENT(nopbend)) nopbend = nopbend + iopbend*nm
863 nopbend, opbend_list, ntorsion, & argument
954 IF (PRESENT(nopbend)) molecule_kind%nopbend = nopbend
1059 IF (molecule_kind%nopbend > 0) &
1129 nopbend=nopbend)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
| H A D | molecule_kind_types.F | 186 nopbend, & component
387 molecule_kind_set(imolecule_kind)%nopbend = 0
663 IF (PRESENT(nopbend)) nopbend = molecule_kind%nopbend
762 IF (PRESENT(nopbend)) nopbend = 0
781 nopbend=iopbend, &
794 IF (PRESENT(nopbend)) nopbend = nopbend + iopbend*nm
863 nopbend, opbend_list, ntorsion, & argument
954 IF (PRESENT(nopbend)) molecule_kind%nopbend = nopbend
1059 IF (molecule_kind%nopbend > 0) &
1129 nopbend=nopbend)
[all …]
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | force_fields_util.F | 507 newkind, ng3x3, ng4x6, nimpr, nopbend, ntorsion, nub local
1142 nopbend=nopbend, &
1145 IF (nopbend > 0) THEN
1198 nopbend=SIZE(new_opbend_list), &
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| H A D | force_fields_all.F | 681 nopbend local
697 nopbend=nopbend, opbend_list=opbend_list)
700 IF (nopbend > 0) THEN
701 ALLOCATE (map_opbend_kind(nopbend))
704 DO j = 1, nopbend
707 counter = nopbend
709 DO j = 1, nopbend
765 DO j = 1, nopbend
1730 handle2, i, j, k, last, natom, nopbend local
1745 nopbend=nopbend, opbend_list=opbend_list)
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| H A D | force_fields_input.F | 97 nlj, nopbend, nquip, nshell, nsiepmann, ntersoff, ntors, ntot, nubs, nwl local
421 CALL section_vals_get(tmp_section, explicit=explicit, n_repetition=nopbend)
424 CALL reallocate(inp_info%opbend_kind, 1, nopbend)
425 CALL reallocate(inp_info%opbend_a, 1, nopbend)
426 CALL reallocate(inp_info%opbend_b, 1, nopbend)
427 CALL reallocate(inp_info%opbend_c, 1, nopbend)
428 CALL reallocate(inp_info%opbend_d, 1, nopbend)
429 CALL reallocate(inp_info%opbend_k, 1, nopbend)
430 CALL reallocate(inp_info%opbend_phi0, 1, nopbend)
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| H A D | fist_intra_force.F | 163 nopbend=nopbends, nshell=nshell, &
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| H A D | topology_connectivity_util.F | 1167 nopbend=SIZE(opbend_list), opbend_list=opbend_list)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | force_fields_util.F | 507 newkind, ng3x3, ng4x6, nimpr, nopbend, ntorsion, nub local
1142 nopbend=nopbend, &
1145 IF (nopbend > 0) THEN
1198 nopbend=SIZE(new_opbend_list), &
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| H A D | force_fields_all.F | 681 nopbend local
697 nopbend=nopbend, opbend_list=opbend_list)
700 IF (nopbend > 0) THEN
701 ALLOCATE (map_opbend_kind(nopbend))
704 DO j = 1, nopbend
707 counter = nopbend
709 DO j = 1, nopbend
765 DO j = 1, nopbend
1730 handle2, i, j, k, last, natom, nopbend local
1745 nopbend=nopbend, opbend_list=opbend_list)
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| H A D | force_fields_input.F | 97 nlj, nopbend, nquip, nshell, nsiepmann, ntersoff, ntors, ntot, nubs, nwl local
421 CALL section_vals_get(tmp_section, explicit=explicit, n_repetition=nopbend)
424 CALL reallocate(inp_info%opbend_kind, 1, nopbend)
425 CALL reallocate(inp_info%opbend_a, 1, nopbend)
426 CALL reallocate(inp_info%opbend_b, 1, nopbend)
427 CALL reallocate(inp_info%opbend_c, 1, nopbend)
428 CALL reallocate(inp_info%opbend_d, 1, nopbend)
429 CALL reallocate(inp_info%opbend_k, 1, nopbend)
430 CALL reallocate(inp_info%opbend_phi0, 1, nopbend)
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| H A D | fist_intra_force.F | 163 nopbend=nopbends, nshell=nshell, &
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| H A D | topology_connectivity_util.F | 1167 nopbend=SIZE(opbend_list), opbend_list=opbend_list)
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| /dports/science/tinker/tinker/other/ |
| H A D | eopbend.alt | 56 do iopbend = 1, nopbend
220 do iopbend = 1, nopbend
427 do iopbend = 1, nopbend
756 do iopbend = 1, nopbend
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| H A D | eopbend2.full | 87 do kopbend = 1, nopbend
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| /dports/science/tinker/tinker/openmm/ |
| H A D | ommdata.f | 150 call set_opbend_data (nopbend,iopb,opbk)
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| H A D | ommstuf.cpp | 519 int nopbend; member
1453 void set_opbend_data_ (int* nopbend, int* iopb, double* opbk) { in set_opbend_data_() argument
1455 opbend__.nopbend = *nopbend; in set_opbend_data_()
2295 for (ii = 0; ii < opbend__.nopbend; ii++) { in setupAmoebaOutOfPlaneBendForce()
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| /dports/science/tinker/tinker/doc/sphinx/tinker/text/ |
| H A D | modules.rst | 1441 nopbend total number of out-of-plane bends in the system
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