// 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
}
// 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
}