matinfio: revert CIF detection and rewrite console warnings into fatal errors

Author: blokhin

matinfio/cif/cif.ts

@@ -51,6 +51,7 @@ namespace $ {
 		}
 
 		for( let i = 0; i < lines.length; i++ ) {
+
 			if( lines[ i ].startsWith('#') ) continue
 			cur_line = lines[ i ].trim()
 			if( !cur_line ) {
@@ -83,8 +84,8 @@ namespace $ {
 				}
 				continue
 
-			} else if( 
-				fingerprt.startsWith( '_symmetry_space_group_name_h-m' ) 
+			} else if(
+				fingerprt.startsWith( '_symmetry_space_group_name_h-m' )
 				|| fingerprt.startsWith( '_space_group.patterson_name_h-m' )
 				|| fingerprt.startsWith( '_space_group_name_h-m_alt' )
 			) {
@@ -179,6 +180,8 @@ namespace $ {
 			}
 		}
 
+		if (!cur_structure.atoms.length) return this.$mol_fail( new $mol_data_error( 'Error: no atomic positions available' ) )
+
 		cur_structure.info = data_info
 		if( symops.length > 1 ) cur_structure.symops = symops
 		structures.push( cur_structure )

matinfio/matinfio.ts

@@ -88,7 +88,7 @@ namespace $ {
 
 			if( typeof data === 'object' ) return 'OPTIMADE'
 
-			if( data.indexOf( "_atom_site" ) > 0 && data.indexOf( "loop_" ) > 0 )
+			if( data.indexOf( "_cell_angle_gamma " ) > 0 && data.indexOf( "loop_" ) > 0 )
 				return 'CIF'
 
 			else if( data.indexOf( '"immutable_id"' ) > 0 && data.indexOf( '"cartesian_site_positions"' ) > 0 && data.indexOf( '"lattice_vectors"' ) > 0 )

matinfio/optimade/optimade.ts

@@ -2,23 +2,22 @@ namespace $ {
 
 	export function $optimade_cifplayer_matinfio_optimade_str_to_obj( this: $, str: string ) {
 		const payload = JSON.parse( str )
-		
+
 		return this.$optimade_cifplayer_matinfio_optimade_to_obj( payload )
 	}
 
 	export function $optimade_cifplayer_matinfio_optimade_to_obj( this: $, payload: Record< string, any > ) {
+
 		const atoms: any[] = []
 		const src = payload?.data?.[ 0 ] ?? payload
 
-		if( !src ) {
-			this.$optimade_cifplayer_matinfio_log.error( "Error: unexpected OPTIMADE format" )
-			return false
+		if( !src || !src.attributes ) {
+			return this.$mol_fail( new $mol_data_error('Error: unexpected OPTIMADE format') )
 		}
 
 		var n_atoms = src.attributes.cartesian_site_positions.length
 		if( !n_atoms ) {
-			this.$optimade_cifplayer_matinfio_log.error( "Error: no atomic positions found" )
-			return false
+			return this.$mol_fail( new $mol_data_error('Error: no atomic positions found') )
 		}
 
 		if( src.attributes.species && src.attributes.species[ n_atoms - 1 ] && src.attributes.species[ n_atoms - 1 ].chemical_symbols ) {
@@ -41,8 +40,7 @@ namespace $ {
 				} )
 			} )
 		} else {
-			this.$optimade_cifplayer_matinfio_log.error( "Error: no atomic data found" )
-			return false
+			return this.$mol_fail( new $mol_data_error('Error: no atomic data found') )
 		}
 
 		return {
@@ -52,5 +50,5 @@ namespace $ {
 			'cartesian': true
 		}
 	}
-	
+
 }

matinfio/poscar/poscar.ts

@@ -85,8 +85,7 @@ namespace $ {
 					break
 				else if( line_data.length == 3 ) elems.length ? line_data.push( elems[ atidx ] ) : line_data.push( 'Xx' )
 				else if( line_data.length < 3 ) {
-					this.$optimade_cifplayer_matinfio_log.error( "Error: unknown atom definition" )
-					return false
+					return this.$mol_fail( new $mol_data_error( "Error: unknown atom definition" ) )
 				}
 
 				for( let j = 0; j < 4; j++ ) {
@@ -95,8 +94,7 @@ namespace $ {
 				}
 				//console.log(atom);
 				if( !atom.symbol ) {
-					this.$optimade_cifplayer_matinfio_log.error( "Error: unknown data lines order" )
-					return false
+					return this.$mol_fail( new $mol_data_error( "Error: unknown file lines order" ) )
 				}
 				atom.symbol = atom.symbol.replace( /\W+/, '' ).replace( /\d+/, '' )
 				if( !atom.symbol.length ) atom.symbol = 'Xx'
@@ -115,8 +113,7 @@ namespace $ {
 				'cartesian': cartesian
 			}
 		else {
-			this.$optimade_cifplayer_matinfio_log.error( "Error: unexpected POSCAR format" )
-			return false
+			return this.$mol_fail( new $mol_data_error( "Error: unexpected POSCAR format" ) )
 		}
 	}
 }