id_molname (reference) in projects: dports

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Searched refs:id_molname (Results 1 – 25 of 34) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A D	topology_cp2k.F	121 CALL reallocate(atom_info%id_molname, 1, newsize) 145 CALL reallocate(atom_info%id_molname, 1, newsize) 182 atom_info%id_molname(natom) = str2id(s2s(string)) 187 atom_info%id_resname(natom) = atom_info%id_molname(natom) 192 … atom_info%id_molname(natom) = str2id(s2s(TRIM(id2str(atom_info%id_atmname(natom)))//TRIM(string))) 193 atom_info%id_resname(natom) = atom_info%id_molname(natom) 203 ADJUSTL(TRIM(id2str(atom_info%id_molname(natom)))), & 212 CALL reallocate(atom_info%id_molname, 1, natom)
H A D	topology_xtl.F	107 CALL reallocate(atom_info%id_molname, 1, nblock) 194 IF (natom > SIZE(atom_info%id_molname)) THEN 196 CALL reallocate(atom_info%id_molname, 1, newsize) 210 atom_info%id_molname(natom) = str2id(s2s("MOL"//TRIM(ADJUSTL(cp_to_string(natom))))) 211 atom_info%id_resname(natom) = atom_info%id_molname(natom) 281 IF (natom > SIZE(atom_info%id_molname)) THEN 283 CALL reallocate(atom_info%id_molname, 1, newsize) 295 atom_info%id_molname(natom) = atom_info%id_molname(ii) 315 CALL reallocate(atom_info%id_molname, 1, natom)
H A D	topology_generate_util.F	120 …check = ALL(id_molname == str2id(s2s("__UNDEF__"))) .OR. ALL(id_molname /= str2id(s2s("__UNDEF__")… 167 id_molname(i) = str2id(molname) 242 wrk1(1) = atom_info%id_molname(1) 251 IF (atom_info%id_molname(iatom) == atom_info%id_molname(iatom - 1)) THEN 279 IF (atom_info%id_molname(iatom - 1) == atom_info%id_molname(iatom)) THEN 366 IF (atom_info%id_molname(iatom) /= atom_info%id_molname(iatom - 1)) THEN 399 IF (atom_info%id_molname(iatom) /= atom_info%id_molname(iatom - 1)) THEN 746 IF (atom_info%id_molname(iatm1) /= atom_info%id_molname(iatm2)) CYCLE 791 IF (atom_info%id_molname(iatm1) /= atom_info%id_molname(iatm2)) CYCLE 899 IF ((atom_info%id_molname(iatom) /= atom_info%id_molname(jatom)) .OR. & [all …]
H A D	topology_cif.F	120 CALL reallocate(atom_info%id_molname, 1, nblock) 186 IF (natom > SIZE(atom_info%id_molname)) THEN 188 CALL reallocate(atom_info%id_molname, 1, newsize) 209 atom_info%id_molname(natom) = str2id(s2s("MOL"//TRIM(ADJUSTL(cp_to_string(natom))))) 210 atom_info%id_resname(natom) = atom_info%id_molname(natom) 309 IF (natom > SIZE(atom_info%id_molname)) THEN 311 CALL reallocate(atom_info%id_molname, 1, newsize) 323 atom_info%id_molname(natom) = atom_info%id_molname(ii) 344 CALL reallocate(atom_info%id_molname, 1, natom)
H A D	topology_gromos.F	109 IF (ASSOCIATED(atom_info%id_molname)) natom_prev = SIZE(atom_info%id_molname) 193 CALL reallocate(atom_info%id_molname, 1, natom_prev + natom) 540 IF (ASSOCIATED(atom_info%id_molname)) offset = SIZE(atom_info%id_molname) 554 atom_info%id_molname(index_now) = str2id(s2s("SOL")) 586 IF ((atom_info%id_molname(iatom) /= atom_info%id_molname(jatom)) .OR. & 600 IF (atom_info%id_molname(iatom) /= atom_info%id_molname(jatom)) THEN 666 CALL reallocate(atom_info%id_molname, 1, nblock) 702 IF (natom > SIZE(atom_info%id_molname)) THEN 704 CALL reallocate(atom_info%id_molname, 1, newsize) 720 atom_info%id_molname(natom) = atom_info%id_resname(natom) [all …]
H A D	topology_psf.F	110 IF (ASSOCIATED(atom_info%id_molname)) natom_prev = SIZE(atom_info%id_molname) 158 CALL reallocate(atom_info%id_molname, 1, natom_prev + natom) 177 atom_info%id_molname(index_now) = str2id(s2s(strtmp1)) 195 atom_info%id_molname(index_now) = str2id(s2s(strtmp1)) 443 IF (ASSOCIATED(atom_info%id_molname)) natom = SIZE(atom_info%id_molname) 450 IF ((atom_info%id_molname(iatom) /= atom_info%id_molname(jatom)) .OR. & 462 IF (atom_info%id_molname(iatom) /= atom_info%id_molname(jatom)) THEN 589 IF (ASSOCIATED(atom_info%id_molname)) natom = SIZE(atom_info%id_molname) 648 atom_info%id_molname(istart1:iend1) = str2id(s2s("MOL"//cp_to_string(item))) 797 my_tag1 = id2str(atom_info%id_molname(i)) [all …]
H A D	topology_xyz.F	`93 CALL reallocate(atom_info%id_molname, 1, natom) 131 …atom_info%id_molname(j) = str2id(s2s(TRIM(id2str(atom_info%id_atmname(j)))//TRIM(my_default_index)… 132 atom_info%id_resname(j) = atom_info%id_molname(j) 143 ADJUSTL(TRIM(id2str(atom_info%id_molname(j))))`
H A D	topology_pdb.F	`126 CALL reallocate(atom_info%id_molname, 1, nblock) 163 CALL reallocate(atom_info%id_molname, 1, newsize) 194 atom_info%id_molname(natom) = str2id(s2s(strtmp)) 196 atom_info%id_molname(natom) = str2id(s2s(root_mol_name)) 228 ADJUSTL(TRIM(id2str(atom_info%id_molname(natom)))), & 246 CALL reallocate(atom_info%id_molname, 1, natom) 350 my_tag3 = id2str(atom_info%id_molname(i)); ldum = qmmm_ff_precond_only_qm(my_tag3)`
H A D	topology_multiple_unit_cell.F	`85 CALL reallocate(topology%atom_info%id_molname, 1, natoms) 113 topology%atom_info%id_molname(n + m) = topology%atom_info%id_molname(m)`
H A D	atoms_input.F	`159 CALL reallocate(atom_info%id_molname, 1, natom) 174 atom_info%id_molname(iatom) = default_id 216 atom_info%id_molname(iatom) = str2id(strtmp) 217 atom_info%id_resname(iatom) = atom_info%id_molname(iatom) 229 …atom_info%id_molname(iatom) = str2id(s2s(TRIM(id2str(atom_info%id_atmname(iatom)))//TRIM(my_defaul… 230 atom_info%id_resname(iatom) = atom_info%id_molname(iatom)`
H A D	topology_types.F	`34 INTEGER, DIMENSION(:), POINTER :: id_molname component 250 NULLIFY (topology%atom_info%id_molname) 402 IF (ASSOCIATED(topology%atom_info%id_molname)) THEN 403 DEALLOCATE (topology%atom_info%id_molname) 778 IF (ASSOCIATED(atom_info%id_molname)) THEN 779 DEALLOCATE (atom_info%id_molname)`
H A D	cp_subsys_methods.F	`326 CPASSERT(.NOT. ASSOCIATED(topology%atom_info%id_molname)) 331 topology%atom_info%id_molname(nat), topology%atom_info%id_resname(nat), & 339 topology%atom_info%id_molname(iat) = topology%atom_info%id_atmname(iat)`
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A D	topology_cp2k.F	121 CALL reallocate(atom_info%id_molname, 1, newsize) 145 CALL reallocate(atom_info%id_molname, 1, newsize) 182 atom_info%id_molname(natom) = str2id(s2s(string)) 187 atom_info%id_resname(natom) = atom_info%id_molname(natom) 192 … atom_info%id_molname(natom) = str2id(s2s(TRIM(id2str(atom_info%id_atmname(natom)))//TRIM(string))) 193 atom_info%id_resname(natom) = atom_info%id_molname(natom) 203 ADJUSTL(TRIM(id2str(atom_info%id_molname(natom)))), & 212 CALL reallocate(atom_info%id_molname, 1, natom)
H A D	topology_xtl.F	107 CALL reallocate(atom_info%id_molname, 1, nblock) 194 IF (natom > SIZE(atom_info%id_molname)) THEN 196 CALL reallocate(atom_info%id_molname, 1, newsize) 210 atom_info%id_molname(natom) = str2id(s2s("MOL"//TRIM(ADJUSTL(cp_to_string(natom))))) 211 atom_info%id_resname(natom) = atom_info%id_molname(natom) 281 IF (natom > SIZE(atom_info%id_molname)) THEN 283 CALL reallocate(atom_info%id_molname, 1, newsize) 295 atom_info%id_molname(natom) = atom_info%id_molname(ii) 315 CALL reallocate(atom_info%id_molname, 1, natom)
H A D	topology_generate_util.F	120 …check = ALL(id_molname == str2id(s2s("__UNDEF__"))) .OR. ALL(id_molname /= str2id(s2s("__UNDEF__")… 167 id_molname(i) = str2id(molname) 242 wrk1(1) = atom_info%id_molname(1) 251 IF (atom_info%id_molname(iatom) == atom_info%id_molname(iatom - 1)) THEN 279 IF (atom_info%id_molname(iatom - 1) == atom_info%id_molname(iatom)) THEN 366 IF (atom_info%id_molname(iatom) /= atom_info%id_molname(iatom - 1)) THEN 399 IF (atom_info%id_molname(iatom) /= atom_info%id_molname(iatom - 1)) THEN 746 IF (atom_info%id_molname(iatm1) /= atom_info%id_molname(iatm2)) CYCLE 791 IF (atom_info%id_molname(iatm1) /= atom_info%id_molname(iatm2)) CYCLE 899 IF ((atom_info%id_molname(iatom) /= atom_info%id_molname(jatom)) .OR. & [all …]
H A D	topology_cif.F	120 CALL reallocate(atom_info%id_molname, 1, nblock) 186 IF (natom > SIZE(atom_info%id_molname)) THEN 188 CALL reallocate(atom_info%id_molname, 1, newsize) 209 atom_info%id_molname(natom) = str2id(s2s("MOL"//TRIM(ADJUSTL(cp_to_string(natom))))) 210 atom_info%id_resname(natom) = atom_info%id_molname(natom) 309 IF (natom > SIZE(atom_info%id_molname)) THEN 311 CALL reallocate(atom_info%id_molname, 1, newsize) 323 atom_info%id_molname(natom) = atom_info%id_molname(ii) 344 CALL reallocate(atom_info%id_molname, 1, natom)
H A D	topology_gromos.F	109 IF (ASSOCIATED(atom_info%id_molname)) natom_prev = SIZE(atom_info%id_molname) 193 CALL reallocate(atom_info%id_molname, 1, natom_prev + natom) 540 IF (ASSOCIATED(atom_info%id_molname)) offset = SIZE(atom_info%id_molname) 554 atom_info%id_molname(index_now) = str2id(s2s("SOL")) 586 IF ((atom_info%id_molname(iatom) /= atom_info%id_molname(jatom)) .OR. & 600 IF (atom_info%id_molname(iatom) /= atom_info%id_molname(jatom)) THEN 666 CALL reallocate(atom_info%id_molname, 1, nblock) 702 IF (natom > SIZE(atom_info%id_molname)) THEN 704 CALL reallocate(atom_info%id_molname, 1, newsize) 720 atom_info%id_molname(natom) = atom_info%id_resname(natom) [all …]
H A D	topology_psf.F	110 IF (ASSOCIATED(atom_info%id_molname)) natom_prev = SIZE(atom_info%id_molname) 158 CALL reallocate(atom_info%id_molname, 1, natom_prev + natom) 177 atom_info%id_molname(index_now) = str2id(s2s(strtmp1)) 195 atom_info%id_molname(index_now) = str2id(s2s(strtmp1)) 443 IF (ASSOCIATED(atom_info%id_molname)) natom = SIZE(atom_info%id_molname) 450 IF ((atom_info%id_molname(iatom) /= atom_info%id_molname(jatom)) .OR. & 462 IF (atom_info%id_molname(iatom) /= atom_info%id_molname(jatom)) THEN 589 IF (ASSOCIATED(atom_info%id_molname)) natom = SIZE(atom_info%id_molname) 648 atom_info%id_molname(istart1:iend1) = str2id(s2s("MOL"//cp_to_string(item))) 797 my_tag1 = id2str(atom_info%id_molname(i)) [all …]
H A D	topology_xyz.F	`93 CALL reallocate(atom_info%id_molname, 1, natom) 131 …atom_info%id_molname(j) = str2id(s2s(TRIM(id2str(atom_info%id_atmname(j)))//TRIM(my_default_index)… 132 atom_info%id_resname(j) = atom_info%id_molname(j) 143 ADJUSTL(TRIM(id2str(atom_info%id_molname(j))))`
H A D	topology_pdb.F	`126 CALL reallocate(atom_info%id_molname, 1, nblock) 163 CALL reallocate(atom_info%id_molname, 1, newsize) 194 atom_info%id_molname(natom) = str2id(s2s(strtmp)) 196 atom_info%id_molname(natom) = str2id(s2s(root_mol_name)) 228 ADJUSTL(TRIM(id2str(atom_info%id_molname(natom)))), & 246 CALL reallocate(atom_info%id_molname, 1, natom) 350 my_tag3 = id2str(atom_info%id_molname(i)); ldum = qmmm_ff_precond_only_qm(my_tag3)`
H A D	topology_multiple_unit_cell.F	`85 CALL reallocate(topology%atom_info%id_molname, 1, natoms) 113 topology%atom_info%id_molname(n + m) = topology%atom_info%id_molname(m)`
H A D	atoms_input.F	`159 CALL reallocate(atom_info%id_molname, 1, natom) 174 atom_info%id_molname(iatom) = default_id 216 atom_info%id_molname(iatom) = str2id(strtmp) 217 atom_info%id_resname(iatom) = atom_info%id_molname(iatom) 229 …atom_info%id_molname(iatom) = str2id(s2s(TRIM(id2str(atom_info%id_atmname(iatom)))//TRIM(my_defaul… 230 atom_info%id_resname(iatom) = atom_info%id_molname(iatom)`
H A D	topology_types.F	`34 INTEGER, DIMENSION(:), POINTER :: id_molname component 250 NULLIFY (topology%atom_info%id_molname) 402 IF (ASSOCIATED(topology%atom_info%id_molname)) THEN 403 DEALLOCATE (topology%atom_info%id_molname) 778 IF (ASSOCIATED(atom_info%id_molname)) THEN 779 DEALLOCATE (atom_info%id_molname)`
H A D	cp_subsys_methods.F	`326 CPASSERT(.NOT. ASSOCIATED(topology%atom_info%id_molname)) 331 topology%atom_info%id_molname(nat), topology%atom_info%id_resname(nat), & 339 topology%atom_info%id_molname(iat) = topology%atom_info%id_atmname(iat)`
H A D	input_cp2k_binary_restarts.F	`165 ALLOCATE (atom_info%id_molname(natom)) 166 atom_info%id_molname(:) = 0 235 atom_info%id_molname(iatom) = id_name(ikind) 265 TRIM(ADJUSTL(id2str(atom_info%id_molname(iatom)))), &`