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subroutine, public | molecule_kind_types::setup_colvar_counters (colv_list, ncolv) |
| ... More...
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subroutine, public | molecule_kind_types::allocate_molecule_kind_set (molecule_kind_set, nmolecule_kind) |
| Allocate and initialize a molecule kind set. More...
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subroutine, public | molecule_kind_types::deallocate_molecule_kind_set (molecule_kind_set) |
| Deallocate a molecule kind set. More...
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subroutine, public | molecule_kind_types::get_molecule_kind (molecule_kind, atom_list, bond_list, bend_list, ub_list, impr_list, opbend_list, colv_list, fixd_list, g3x3_list, g4x6_list, vsite_list, torsion_list, shell_list, name, mass, charge, kind_number, natom, nbend, nbond, nub, nimpr, nopbend, nconstraint, nconstraint_fixd, nfixd, ncolv, ng3x3, ng4x6, nvsite, nfixd_restraint, ng3x3_restraint, ng4x6_restraint, nvsite_restraint, nrestraints, nmolecule, nsgf, nshell, ntorsion, molecule_list, nelectron, nelectron_alpha, nelectron_beta, bond_kind_set, bend_kind_set, ub_kind_set, impr_kind_set, opbend_kind_set, torsion_kind_set, molname_generated) |
| Get informations about a molecule kind. More...
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subroutine, public | molecule_kind_types::get_molecule_kind_set (molecule_kind_set, maxatom, natom, nbond, nbend, nub, ntorsion, nimpr, nopbend, nconstraint, nconstraint_fixd, nmolecule, nrestraints) |
| Get informations about a molecule kind set. More...
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subroutine, public | molecule_kind_types::set_molecule_kind (molecule_kind, name, mass, charge, kind_number, molecule_list, atom_list, nbond, bond_list, nbend, bend_list, nub, ub_list, nimpr, impr_list, nopbend, opbend_list, ntorsion, torsion_list, fixd_list, ncolv, colv_list, ng3x3, g3x3_list, ng4x6, nfixd, g4x6_list, nvsite, vsite_list, ng3x3_restraint, ng4x6_restraint, nfixd_restraint, nshell, shell_list, nvsite_restraint, bond_kind_set, bend_kind_set, ub_kind_set, torsion_kind_set, impr_kind_set, opbend_kind_set, nelectron, nsgf, molname_generated) |
| Set the components of a molecule kind. More...
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subroutine, public | molecule_kind_types::write_molecule_kind_set (molecule_kind_set, subsys_section) |
| Write a moleculeatomic kind set data set to the output unit. More...
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