// checkDREAMMV3MeshASCII checks the layout for mesh related data within the
// DREAMM v3 viz format
func checkDREAMMV3MeshASCII(testDir, dataDir string, allIters, posIters,
regionIters, stateIters jsonParser.IntList, meshEmpty bool, objects,
objectRegions []string) error {
m, err := misc.CreateMolMeshIters(allIters, posIters, regionIters, stateIters)
if err != nil {
return err
}
if len(objectRegions) == 0 {
objectRegions = objects
}
dataPath := filepath.Join(file.GetOutputDir(testDir), dataDir)
lastPos := -1
lastRegion := -1
lastState := -1
for _, i := range m.All {
iterPath := filepath.Join(dataPath, "frame_data", "iteration_%d")
hadFrame := false
// positions
for _, obj := range objects {
posFile := filepath.Join(iterPath, obj+".positions.dat")
if err := misc.CheckDREAMMV3IterItems(m.Pos, m.Combined, i, lastPos,
meshEmpty, posFile); err != nil {
return err
}
conFile := filepath.Join(iterPath, obj+".connections.dat")
if err := misc.CheckDREAMMV3IterItems(m.Pos, m.Combined, i, lastPos,
meshEmpty, conFile); err != nil {
return err
}
}
if m.Pos.Contains(i) {
lastPos = i
misc.UnsetTrackers(i, &lastPos, &lastRegion, &lastState)
hadFrame = true
}
// regions
for _, obj := range objectRegions {
regionFile := filepath.Join(iterPath, obj+".region_indices.dat")
if err := misc.CheckDREAMMV3IterItems(m.Others, m.States, i, lastRegion,
meshEmpty, regionFile); err != nil {
return err
}
}
if m.Others.Contains(i) {
lastRegion = i
misc.UnsetTrackers(i, &lastPos, &lastRegion, &lastState)
hadFrame = true
}
// states
for _, obj := range objects {
statesFile := filepath.Join(iterPath, obj+".states.bin")
emptySet := set.NewIntSet()
if err := misc.CheckDREAMMV3IterItems(m.States, emptySet, i, lastState,
meshEmpty, statesFile); err != nil {
return err
}
}
if m.States.Contains(i) {
lastState = i
misc.UnsetTrackers(i, &lastPos, &lastRegion, &lastState)
hadFrame = true
}
template := filepath.Join(iterPath, "meshes.dx")
if err := misc.CheckDREAMMV3DXItems(i, lastPos, lastRegion, lastState,
hadFrame, template); err != nil {
return err
}
}
return nil
}
// checkDREAMMV3MolsBin checks the layout for molecule viz data as part of the
// binary DREAMM v3 format
func checkDREAMMV3MolsBin(testDir string, c *jsonParser.TestCase) error {
s, err := misc.CreateMolMeshIters(c.AllIters, c.SurfPosIters, c.SurfOrientIters,
c.SurfStateIters)
if err != nil {
return err
}
v, err := misc.CreateMolMeshIters(c.AllIters, c.VolPosIters, c.VolOrientIters,
c.VolStateIters)
if err != nil {
return err
}
molIters := s.AllCombined.Clone().Union(v.AllCombined)
dataPath := filepath.Join(file.GetOutputDir(testDir), c.VizPath)
lastSurfPos := -1
lastSurfOrient := -1
lastSurfState := -1
lastVolPos := -1
lastVolOrient := -1
lastVolState := -1
for _, i := range s.All {
iterPath := filepath.Join(dataPath, "frame_data", "iteration_%d")
hadFrame := false
// surface positions
surfPosFile := filepath.Join(iterPath, "surface_molecules_positions.bin")
if err := misc.CheckDREAMMV3IterItems(s.Pos, molIters, i, lastSurfPos,
c.SurfEmpty, surfPosFile); err != nil {
return err
}
if s.Pos.Contains(i) {
lastSurfPos = i
hadFrame = true
}
// surface orientations
surfOrientFile := filepath.Join(iterPath, "surface_molecules_orientations.bin")
if err := misc.CheckDREAMMV3IterItems(s.Others, molIters, i, lastSurfOrient,
c.SurfEmpty, surfOrientFile); err != nil {
return err
}
if s.Others.Contains(i) {
lastSurfOrient = i
hadFrame = true
}
// surface states
surfStateFile := filepath.Join(iterPath, "surface_molecules_states.bin")
if err := misc.CheckDREAMMV3IterItems(s.States, molIters, i, lastSurfState,
c.SurfEmpty, surfStateFile); err != nil {
return err
}
if s.States.Contains(i) {
lastSurfState = i
hadFrame = true
}
surfTemplate := filepath.Join(iterPath, "surface_molecules.dx")
if err := misc.CheckDREAMMV3DXItems(i, lastSurfPos, lastSurfOrient, lastSurfState,
hadFrame, surfTemplate); err != nil {
return err
}
// volume positions
hadFrame = false
volPosFile := filepath.Join(iterPath, "volume_molecules_positions.bin")
if err := misc.CheckDREAMMV3IterItems(v.Pos, molIters, i, lastVolPos,
c.VolEmpty, volPosFile); err != nil {
return err
}
if v.Pos.Contains(i) {
lastVolPos = i
hadFrame = true
}
// volume orientations
volOrientFile := filepath.Join(iterPath, "volume_molecules_orientations.bin")
if err := misc.CheckDREAMMV3IterItems(v.Others, molIters, i, lastVolOrient,
c.VolEmpty, volOrientFile); err != nil {
return err
}
if v.Others.Contains(i) {
lastVolOrient = i
hadFrame = true
}
// volume states
volStateFile := filepath.Join(iterPath, "volume_molecules_states.bin")
if err := misc.CheckDREAMMV3IterItems(v.States, molIters, i, lastVolState,
c.SurfEmpty, volStateFile); err != nil {
return err
}
if v.States.Contains(i) {
lastVolState = i
hadFrame = true
}
volTemplate := filepath.Join(iterPath, "volume_molecules.dx")
if err := misc.CheckDREAMMV3DXItems(i, lastVolPos, lastVolOrient, lastVolState,
hadFrame, volTemplate); err != nil {
return err
}
}
return nil
}
// checkDREAMMV3MolsASCII checks the layout for molecule viz data as part of the
// ASCII DREAMM v3 format
func checkDREAMMV3MolsASCII(testDir string, c *jsonParser.TestCase) error {
m, err := misc.CreateMolMeshIters(c.AllIters, c.PosIters, c.OrientIters, c.StateIters)
if err != nil {
return err
}
dataPath := filepath.Join(file.GetOutputDir(testDir), c.VizPath)
lastPos := -1
lastOrient := -1
lastState := -1
for _, i := range m.All {
iterPath := filepath.Join(dataPath, "frame_data", "iteration_%d")
hadFrame := false
// positions
for _, obj := range c.MolNames {
posFile := filepath.Join(iterPath, obj+".positions.dat")
if err := misc.CheckDREAMMV3IterItems(m.Pos, m.Combined, i, lastPos,
true, posFile); err != nil {
return err
}
}
if m.Pos.Contains(i) {
lastPos = i
misc.UnsetTrackers(i, &lastPos, &lastOrient, &lastState)
hadFrame = true
}
// orientations
for _, obj := range c.MolNames {
orientFile := filepath.Join(iterPath, obj+".orientations.dat")
if err := misc.CheckDREAMMV3IterItems(m.Others, m.Combined, i, lastOrient,
true, orientFile); err != nil {
return err
}
}
if m.Others.Contains(i) {
lastOrient = i
misc.UnsetTrackers(i, &lastPos, &lastOrient, &lastState)
hadFrame = true
}
// states
for _, obj := range c.MolNames {
stateFile := filepath.Join(iterPath, obj+".states.dat")
if err := misc.CheckDREAMMV3IterItems(m.States, m.Combined, i, lastState,
true, stateFile); err != nil {
return err
}
}
if m.States.Contains(i) {
lastState = i
misc.UnsetTrackers(i, &lastPos, &lastOrient, &lastState)
hadFrame = true
}
volTemplate := filepath.Join(iterPath, "volume_molecules.dx")
if err := misc.CheckDREAMMV3DXItems(i, lastPos, lastOrient, lastState,
hadFrame, volTemplate); err != nil {
return err
}
surfTemplate := filepath.Join(iterPath, "surface_molecules.dx")
if err := misc.CheckDREAMMV3DXItems(i, lastPos, lastOrient, lastState,
hadFrame, surfTemplate); err != nil {
return err
}
}
return nil
}