// CheckDREAMMV3GroupedItem tests the viz data directory for the
// presence/absence of the given file as part of grouped DREAMM V3 format
func CheckDREAMMV3GroupedItem(filePath string, haveItemProperty, noItem bool) error {
if haveItemProperty && noItem {
ok, err := file.IsEmpty(filePath)
if err != nil {
return err
} else if !ok {
return fmt.Errorf("file %s does not exist or is not empty", filePath)
}
} else if haveItemProperty && !noItem {
ok, err := file.IsNonEmpty(filePath)
if err != nil {
return err
} else if !ok {
return fmt.Errorf("file %s is not non-empty", filePath)
}
}
return nil
}
// CheckDREAMMV3DXitems checks the presence of the correct dx files/symlinks
// in a given viz iteration directory.
// NOTE: lastProperty could refer to molecule orientations or regions for meshes
func CheckDREAMMV3DXItems(iter, lastPos, lastProperty, lastState int,
hadFrame bool, fileTemplate string) error {
pos := -1
if lastPos >= 0 {
pos = lastPos
} else if lastProperty >= 0 {
pos = lastProperty
} else if lastState >= 0 {
pos = lastState
}
fileName := fmt.Sprintf(fileTemplate, iter)
if hadFrame {
ok, err := file.IsNonEmpty(fileName)
if err != nil {
return err
}
if !ok {
return fmt.Errorf("file %s is non non-empty as expected", fileName)
}
} else if pos >= 0 {
fileTemplate := filepath.Join("../iteration_%d", filepath.Base(fileName))
linkName := fmt.Sprintf(fileTemplate, pos)
ok, err := file.IsSymLink(linkName, fileName)
if err != nil {
return err
}
if !ok {
return fmt.Errorf("file %s is not properly symlinked to %s as expected",
fileName, linkName)
}
} else {
ok, err := file.NoFile(fileName)
if err != nil {
return err
}
if !ok {
return fmt.Errorf("file %s exists but was expected to not be present",
fileName)
}
}
return nil
}
// CheckDREAMMV2IterItems examines the viz iterations directory for
// a specific items (surface positions, orientations, etc.)
func CheckDREAMMV3IterItems(molSet, molIters *set.IntSet, iter, lastPos int,
isEmpty bool, fileTemplate string) error {
fileName := fmt.Sprintf(fileTemplate, iter)
if molSet.Contains(iter) {
if isEmpty {
ok, err := file.Exists(fileName)
if err != nil {
return err
} else if !ok {
return fmt.Errorf("file %s does not exists", fileName)
}
} else {
ok, err := file.IsNonEmpty(fileName)
if err != nil {
return err
} else if !ok {
return fmt.Errorf("file %s is not non-empty as expected", fileName)
}
}
} else if lastPos >= 0 && !molIters.Contains(iter) {
fileTemplate := filepath.Join("../iteration_%d", filepath.Base(fileName))
linkName := fmt.Sprintf(fileTemplate, lastPos)
ok, err := file.IsSymLink(linkName, fileName)
if err != nil {
return err
} else if !ok {
return fmt.Errorf("file %s is not properly symlinked to %s", fileName, linkName)
}
} else {
ok, err := file.NoFile(fileName)
if err != nil {
return err
} else if !ok {
return fmt.Errorf("file %s exists but shouldn't", fileName)
}
}
return nil
}
// checkDREAMMV3Grouped checks the layout for DREAMM V3 grouped format
func checkDREAMMV3Grouped(testDir, dataDir string, numIters, numTimes int,
haveMeshPos, haveRgnIdx, haveMeshState, noMeshes, haveMolPos, haveMolOrient,
haveMolState, noMols bool) error {
dataPath := filepath.Join(file.GetOutputDir(testDir), dataDir)
// meshes
meshPath := dataPath + ".mesh_positions.1.bin"
if err := misc.CheckDREAMMV3GroupedItem(meshPath, haveMeshPos, noMeshes); err != nil {
return err
}
regionPath := dataPath + ".region_indices.1.bin"
if err := misc.CheckDREAMMV3GroupedItem(regionPath, haveRgnIdx, noMeshes); err != nil {
return err
}
meshStatesPath := dataPath + ".mesh_states.1.bin"
if err := misc.CheckDREAMMV3GroupedItem(meshStatesPath, haveMeshState,
noMeshes); err != nil {
return err
}
// molecules
molPath := dataPath + ".molecule_positions.1.bin"
if err := misc.CheckDREAMMV3GroupedItem(molPath, haveMolPos, noMols); err != nil {
return err
}
orientPath := dataPath + ".molecule_orientations.1.bin"
if err := misc.CheckDREAMMV3GroupedItem(orientPath, haveMolOrient, noMols); err != nil {
return err
}
molStatesPath := dataPath + ".molecule_states.1.bin"
if err := misc.CheckDREAMMV3GroupedItem(molStatesPath, haveMolState, noMols); err != nil {
return err
}
// iterations
iterPath := dataPath + ".iteration_numbers.1.bin"
if numIters != 0 {
ok, err := file.HasSize(iterPath, int64(numIters*12))
if err != nil {
return err
}
if !ok {
return fmt.Errorf("file %s has incorrect file size", iterPath)
}
} else {
ok, err := file.IsNonEmpty(iterPath)
if err != nil {
return err
}
if !ok {
return fmt.Errorf("file %s is not non-empty", iterPath)
}
}
// times
timePath := dataPath + ".time_values.1.bin"
if numTimes != 0 {
ok, err := file.HasSize(timePath, int64(numTimes*8))
if err != nil {
return err
}
if !ok {
return fmt.Errorf("file %s has incorrect file size", timePath)
}
} else {
ok, err := file.IsNonEmpty(timePath)
if err != nil {
return err
}
if !ok {
return fmt.Errorf("file %s is not non-empty", timePath)
}
}
return nil
}