A taxonomy of model-based testing approaches

Model-based testing (MBT) relies on models of a system under test and/or its environment to derive test cases for the system. This paper discusses the process of MBT and defines a taxonomy that covers the key aspects of MBT approaches. It is intended to help with understanding the characteristics, similarities and differences of those approaches, and with classifying the approach used in a particular MBT tool. To illustrate the taxonomy, a description of how three different examples of MBT tools fit into the taxonomy is provided.

Systematics and biology of the iconic Australian scribbly gum moths Ogmograptis Meyrick (Lepidoptera: Bucculatricidae) and their unique insect-plant interaction

The larvae of particular Ogmograptis spp. produce distinctive scribbles on some smooth-barked Eucalyptus spp. which are a common feature on many ornamental and forest trees in Australia. However, although they are conspicuous in the environment the systematics and biology of the genus has been poorly studied. This has been addressed through detailed field and laboratory studies of their biology of three species (O. racemosa Horak sp. nov., O. fraxinoides Horak sp. nov., O. scribula Meyrick), in conjunction with a comprehensive taxonomic revision support by a molecular phylogeny utilising the mitochondrial Cox1 and nuclear 18S genes. In brief, eggs are laid in bark depressions and the first instar larvae bore into the bark to the level where the future cork cambium forms (the phellegen). Early instar larvae bore wide, arcing tracks in this layer before forming a tighter zig-zag shaped pattern. The second last instar turns and bores either closely parallel to the initial mine or doubles its width, along the zig-zag shaped mine. The final instar possesses legs and a spinneret (unlike the earlier instars) and feeds exclusively on callus tissue which forms within the zig-zag shaped mine formed by the previous instar, before emerging from the bark to pupate at the base of the tree. The scars of mines them become visible scribble following the shedding of bark. Sequence data confirm the placement of Ogmograptis within the Bucculatricidae, suggest that the larvae responsible for the ‘ghost scribbles’ (unpigmented, raised scars found on smooth-barked eucalypts) are members of the genus Tritymba, and support the morphology-based species groups proposed for Ogmograptis. The formerly monotypic genus Ogmograptis Meyrick is revised and divided into three species groups. Eleven new species are described: Ogmograptis fraxinoides Horak sp. nov., Ogmograptis racemosa Horak sp. nov. and Ogmograptis pilularis Horak sp. nov. forming the scribula group with Ogmograptis scribula Meyrick; Ogmograptis maxdayi Horak sp. nov., Ogmograptis barloworum Horak sp. nov., Ogmograptis paucidentatus Horak sp. nov., Ogmograptis rodens Horak sp. nov., Ogmograptis bignathifer Horak sp. nov. and Ogmograptis inornatus Horak sp. nov. as the maxdayi group; Ogmograptis bipunctatus Horak sp. nov., Ogmograptis pulcher Horak sp. nov., Ogmograptis triradiata (Turner) comb. nov. and Ogmograptis centrospila (Turner) comb. nov. as the triradiata group. Ogmograptis notosema (Meyrick) cannot be assigned to a species group as the holotype has not been located. Three unique synapomorphies, all derived from immatures, redefine the family Bucculatricidae, uniting Ogmograptis, Tritymba Meyrick (both Australian) and Leucoedemia Scoble & Scholtz (African) with Bucculatrix Zeller, which is the sister group of the southern hemisphere genera. The systematic history of Ogmograptis and the Bucculatricidae is discussed.

Taxonomic revision of Ustilago, Sporisorium and Macalpinomyces

The three genera of smut fungi, Ustilago, Sporisorium and Macalpinomyces, form a complex that has eluded resolution by morphology (Langdon & Fullerton 1975, Vánky 1991, Piepenbring et al. 1998) and molecular phylogenetic analysis (Stoll et al. 2003, 2005). Two suggestions to reconcile the taxonomy of the complex have been proposed. The first was to break up the current taxa into several smaller genera and subgenera, and the second to unify the three genera into a single genus, Ustilago (Vánky 2002, Piepenbring 2004). The former solution is dependent on finding morphological synapomorphies that can delimit the genera, and the latter solution dismisses the wide morphological diversity within the group (McTaggart et al. 2012b). Synapomorphic morphological characters and host plant classification delimited clades in the Ustilago-Sporisorium-Macalpinomyces complex (McTaggart et al. 2012a). The current study defines these synapomorphic characters and proposes a new classification for many species currently placed in Ustilago, Sporisorium and Macalpinomyces. This approach preserves the well-known genera Ustilago, Sporisorium and Macalpinomyces, and enables the classification to reflect morphological diversity in the complex.

A review of the Ustilago-Sporisorium-Macalpinomyces complex

The fungal genera Ustilago, Sporisorium and Macalpinomyces represent an unresolved complex. Taxa within the complex often possess characters that occur in more than one genus, creating uncertainty for species placement. Previous studies have indicated that the genera cannot be separated by morphology alone. Here we chronologically review the history of the Ustilago-Sporisorium-Macalpinomyces complex, argue for its resolution and suggest methods to accomplish a stable taxonomy. A combined molecular and morphological approach is required to identify synapomorphic characters that underpin a new classification. Ustilago, Sporisorium and Macalpinomyces require explicit re-description and new genera, based on monophyletic groups, are needed to accommodate taxa that no longer fit the emended descriptions. A resolved classification will end the taxonomic confusion that surrounds generic placement of these smut fungi.

Assessment of the molecular structure of the borate mineral sakhaite Ca12Mg4(BO3)7(CO3)4Cl(OH)2·H2O using vibrational spectroscopy

The structure of the borate mineral sakhaite Ca12Mg4(BO3)7(CO3)4Cl(OH)2·H2O, a borate–carbonate of calcium and magnesium has been assessed using vibrational spectroscopy. Assignment of bands is undertaken by comparison with the data from other published results. Intense Raman band at 1134 cm−1 with a shoulder at 1123 cm−1 is assigned to the symmetric stretching mode. The Raman spectrum displays bands at 1479, 1524 and 1560 cm−1 which are assigned to the antisymmetric stretching vibrations. The observation of multiple carbonate stretching bands supports the concept that the carbonate units are non-equivalent. The Raman band at 968 cm−1 with a shoulder at 950 cm−1 is assigned to the symmetric stretching mode of trigonal boron. Raman bands at 627 and 651 cm−1 are assigned to the out-of-plane bending modes of trigonal and tetrahedral boron. Raman spectroscopy coupled with infrared spectroscopy enables the molecular structure of the mineral sakhaite to be assessed.

Assessment of the molecular structure of the borate mineral boracite Mg3B7O13Cl using vibrational spectroscopy

Boracite is a magnesium borate mineral with formula: Mg3B7O13Cl and occurs as blue green, colorless, gray, yellow to white crystals in the orthorhombic – pyramidal crystal system. An intense Raman band at 1009 cm−1 was assigned to the BO stretching vibration of the B7O13 units. Raman bands at 1121, 1136, 1143 cm−1 are attributed to the in-plane bending vibrations of trigonal boron. Four sharp Raman bands observed at 415, 494, 621 and 671 cm−1 are simply defined as trigonal and tetrahedral borate bending modes. The Raman spectrum clearly shows intense Raman bands at 3405 and 3494 cm−1, thus indicating that some Cl anions have been replaced with OH units. The molecular structure of a natural boracite has been assessed by using vibrational spectroscopy.

Continuum mechanics modelling of microfilament networks with different architectures based on molecular investigation of single F-actin

The actin microfilament plays a critical role in many cellular processes including embryonic development, wound healing, immune response, and tissue development. It is commonly organized in the form of networks whose mechanical properties change with changes in their architecture due to cell evolution processes. This paper presents a new nonlinear continuum mechanics model of single filamentous actin (F-actin) that is based on nanoscale molecular simulations. Following this continuum model of the single F-actin, mechanical properties of differently architected lamellipodia are studied. The results provide insight that can contribute to the understanding of the cell edge motions of living cells.

Molecular dynamics investigation on edge stress and shape transition in graphene nanoribbons

Graphene nanoribbon (GNR) with free edges demonstrates unique pre-existing edge energy and edge stress, leading to non-flat morphologies. Using molecular dynamics (MD) methods, we evaluated edge energies as well as edge stresses for four different edge types, including regular edges (armchair and zigzag), armchair edge terminated with hydrogen and reconstructed armchair. The results showed that compressive stress exists in the regular and hydrogen-terminated edges along the edge direction. In contrast, the reconstructed armchair edge is generally subject to tension. Furthermore, we also investigated shape transition between flat and rippled configurations of GNRs with different free edges. It was found that the pre-existing stress at free edges can greatly influence the initial energy state and the shape transition.

A vibrational spectroscopic study of philipsbornite PbAl3(AsO4)2(OH)5⋅H2O-molecular structural implications and relationship to the crandallite subgroup arsenates

The presence of arsenic in the environment is a hazard. The accumulation of arsenate by a range of cations in the formation of minerals provides a mechanism for the remediation of arsenate contamination. The formation of the crandallite group of minerals provides a mechanism for arsenate accumulation. Among the crandallite minerals are philipsbornite, arsenocrandallite and arsenogoyazite. Raman spectroscopy complimented with infrared spectroscopy has enabled aspects of the structure of philipsbornite to be studied. The Raman spectrum of philipsbornite displays an intense band at around 840 cm−1 attributed to the overlap of the symmetric and antisymmetric stretching modes. Raman bands observed at 325, 336, 347, 357, 376 and 399 cm−1 are assigned to the ν2 (AsO4)3− symmetric bending vibration (E) and to the ν4 bending vibration (F2). The observation of multiple bending modes supports the concept of a reduction in symmetry of the arsenate anion in philipsbornite. Evidence for phosphate in the mineral is provided. By using an empirical formula, hydrogen bond distances for the OH units in philipsbornite of 2.8648 Å, 2.7864 Å, 2.6896 Å cm−1 and 2.6220 were calculated.

The molecular structure of matioliite – NaMgAl5(PO4)4(OH)6·2(H2O) : a pegmatite mineral from Minas Gerais, Brazil

Detailed spectroscopic and chemical investigation of matioliite, including infrared and Raman spectroscopy, scanning electron microscopy and electron probe microanalysis has been carried out on homogeneous samples from the Gentil pegmatite, Mendes Pimentel, Minas Gerais, Brazil. The chemical composition is (wt.%): FeO 2.20, CaO 0.05, Na2O 1.28, MnO 0.06, Al2O3 39.82, P2O5 42.7, MgO 4.68, F 0.02 and H2O 9.19; total 100.00. The mineral crystallize in the monoclinic crystal system, C2/c space group, with a = 25.075(1) Å, b = 5.0470(3) Å, c = 13.4370(7) Å, β = 110.97(3)°, V = 1587.9(4) Å3, Z = 4. Raman spectroscopy coupled with infrared spectroscopy supports the concept of phosphate, hydrogen phosphate and dihydrogen phosphate units in the structure of matioliite. Infrared and Raman bands attributed to water and hydroxyl stretching modes are identified. Vibrational spectroscopy adds useful information to the molecular structure of matioliite.

The molecular structure of the phosphate mineral chalcosiderite – a vibrational spectroscopic study

The mineral chalcosiderite with formula CuFe6(PO4)4(OH)8⋅4H2O has been studied by Raman spectroscopy and by infrared spectroscopy. A comparison of the chalcosiderite spectra is made with the spectra of turquoise. The spectra of the mineral samples are very similar in the 1200–900 cm−1 region but strong differences are observed in the 900–100 cm−1 region. The effect of substitution of Fe for Al in chalcosiderite shifts the bands to lower wave numbers. Factor group analysis (FGA) implies four OH stretching vibrations for both the water and hydroxyl units. Two bands ascribed to water are observed at 3276 and 3072 cm−1. Three hydroxyl stretching vibrations are observed. Calculations using a Libowitzky type formula show that the hydrogen bond distances of the water molecules are 2.745 and 2.812 Å which are considerably shorter than the values for the hydroxyl units 2.896, 2.917 and 2.978 Å. Two phosphate stretching vibrations at 1042 and 1062 cm−1 in line with the two independent phosphate units in the structure of chalcosiderite. Three bands are observed at 1102, 1159 and 1194 cm−1 assigned to the phosphate antisymmetric stretching vibrations. FGA predicts six bands but only three are observed due to accidental degeneracy. Both the ν2 and ν4 bending regions are complex. Four Raman bands observed at 536, 580, 598 and 636 cm−1 are assigned to the ν4 bending modes. Raman bands at 415, 420, 475 and 484 cm−1are assigned to the phosphate ν2 bending modes. Vibrational spectroscopy enables aspects of the molecular structure of chalcosiderite to be assessed.

Molecular dynamics simulation of fracture strength and morphology of defective graphene

Different types of defects can be introduced into graphene during material synthesis, and significantly influence the properties of graphene. In this work, we investigated the effects of structural defects, edge functionalisation and reconstruction on the fracture strength and morphology of graphene by molecular dynamics simulations. The minimum energy path analysis was conducted to investigate the formation of Stone-Wales defects. We also employed out-of-plane perturbation and energy minimization principle to study the possi-ble morphology of graphene nanoribbons with edge-termination. Our numerical results show that the fracture strength of graphene is dependent on defects and environmental temperature. However, pre-existing defects may be healed, resulting in strength recovery. Edge functionalization can induce compressive stress and ripples in the edge areas of gra-phene nanoribbons. On the other hand, edge reconstruction contributed to the tensile stress and curved shape in the graphene nanoribbons.

Taxonomy and palaeoecology of Quaternary faunas from caves in eastern tropical Queensland : a record of broad-scale environmental change

Analysis of fossils from cave deposits at Mount Etna (eastern-central Queensland) has established that a species-rich rainforest palaeoenvironment existed in that area during the middle Pleistocene. This unexpected finding has implications for several fields (e.g., biogeography/phylogeography of rainforest-adapted taxa, and the impact of climate change on rainforest communities), but it was unknown whether the Mount Etna sites represented a small refugial patch of rainforest or was more widespread. In this study numerous bone deposits in caves in north-east Queensland are analysed to reconstruct the environmental history of the area during the late Quaternary. Study sites are in the Chillagoe/Mitchell Palmer and Broken River/Christmas Creek areas. The cave fossil records in these study areas are compared with dated (middle Pleistocene-Holocene) cave sites in the Mount Etna area. Substantial taxonomic work on the Mount Etna faunas (particularly dasyurid marsupials and murine rodents) is also presented as a prerequisite for meaningful comparison with the study sites further north. Middle Pleistocene sites at Mount Etna contain species indicative of a rainforest palaeoenvironment. Small mammal assemblages in the Mount Etna rainforest sites (>500-280 ka) are unexpectedly diverse and composed almost entirely of new species. Included in the rainforest assemblages are lineages with no extant representatives in rainforest (e.g., Leggadina), one genus previously known only from New Guinea (Abeomelomys), and forms that appear to bridge gaps between related but morphologically-divergent extant taxa ('B-rat' and 'Pseudomys C'). Curiously, some taxa (e.g., Melomys spp.) are notable for their absence from the Mount Etna rainforest sites. After 280 ka the rainforest faunas are replaced by species adapted to open, dry habitats. At that time the extinct ‘rainforest’ dasyurids and rodents are replaced by species that are either extant or recently extant. By the late Pleistocene all ‘rainforest’ and several ‘dry’ taxa are locally or completely extinct, and the small mammal fauna resembles that found in the area today. The faunal/environmental changes recorded in the Mount Etna sites were interpreted by previous workers as the result of shifts in climate during the Pleistocene. Many samples from caves in the Chillagoe/Mitchell-Palmer and Broken River/Christmas Creek areas are held in the Queensland Museum’s collection. These, supplemented with additional samples collected in the field as well as samples supplied by other workers, were systematically and palaeoecologically analysed for the first time. Palaeoecological interpretation of the faunal assemblages in the sites suggests that they encompass a similar array of palaeoenvironments as the Mount Etna sites. ‘Rainforest’ sites at the Broken River are here interpreted as being of similar age to those at Mount Etna, suggesting the possibility of extensive rainforest coverage in eastern tropical Queensland during part of the Pleistocene. Likewise, faunas suggesting open, dry palaeoenvironments are found at Chillagoe, the Broken River and Mount Etna, and may be of similar age. The 'dry' faunal assemblage at Mount Etna (Elephant hole Cave) dates to 205-170 ka. Dating of one of the Chillagoe sites (QML1067) produced a maximum age for the deposit of approximately 200 ka, and the site is interpreted as being close to that age, supporting the interpretation of roughly contemporaneous deposition at Mount Etna and Chillagoe. Finally, study sites interpreted as being of late Pleistocene-Holocene age show faunal similarities to sites of that age near Mount Etna. This study has several important implications for the biogeography and phylogeography of murine rodents, and represents a major advance in the study of the Australian murine fossil record. Likewise the survey of the northern study areas is the first systematic analysis of multiple sites in those areas, and is thus a major contribution to knowledge of tropical Australian faunas during the Quaternary. This analysis suggests that climatic changes during the Pleistocene affected a large area of eastern tropical Queensland in similar ways. Further fieldwork and dating is required to properly analyse the geographical extent and timing of faunal change in eastern tropical Queensland.

Insights into the nature of the coupling interactions between uracil corrosion inhibitors and copper : a DFT and molecular dynamics study

In this study, the nature of the coupling interactions between copper and uracil as well as its several derivatives has been systematically investigated employing the atoms in molecules (AIM) theory and energy decomposition analyses. The whole interaction process has been investigated through the analyses of the radial distribution functions of the Cu⋯X (X = S and O) contact on the basis of the ab initio molecular dynamics. No direct relationship between the adsorption strengths and inhibition efficiencies of the inhibitors has been observed. Additionally, the possibility of the methyl-substituted dithiouracil species to act as copper corrosion inhibitors has been tested.

The molecular structure of the phosphate mineral väyrynenite : a vibrational spectroscopic study

We have studied the mineral väyrynenite from the Viitaniemi pegmatite, located in the Eräjärvi area, Finland using a combination of electron microscopy electron microprobe and vibrational spectroscopic techniques. Chemical analysis shows the formula of the mineral to be (Mn0.88,Fe0.08,Mg0.01)∑0.97Be1.02(PO4)1.00(OH)1.02. Vibrational spectroscopy enables an assessment of the molecular structure of väyrynenite to be assessed. An intense Raman band at 1004 cm−1 is to the ν1 symmetric stretching mode. The observation of multiple bands in the phosphate stretching region, offers support for the concept of different phosphate units in the väyrynenite structure. Infrared spectroscopy confirms this multiplicity of vibrational bands. Multiple bands are observed in the phosphate bending region.