diff --git a/lib/galaxy/config/sample/datatypes_conf.xml.sample b/lib/galaxy/config/sample/datatypes_conf.xml.sample index c8880f52994..798cd70976f 100644 --- a/lib/galaxy/config/sample/datatypes_conf.xml.sample +++ b/lib/galaxy/config/sample/datatypes_conf.xml.sample @@ -733,6 +733,7 @@ + diff --git a/lib/galaxy/datatypes/test/test.prm b/lib/galaxy/datatypes/test/test.prm new file mode 100644 index 00000000000..b7c2114e148 --- /dev/null +++ b/lib/galaxy/datatypes/test/test.prm @@ -0,0 +1,26 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE R_1YET +RECEPTOR_FILE R_1YET_protein.mol2 +RECEPTOR_FLEX 3.0 + +################################################################## +### CAVITY DEFINITION: REFERENCE LIGAND METHOD +################################################################## +SECTION MAPPER + SITE_MAPPER RbtLigandSiteMapper + REF_MOL 1YET_c.sd + RADIUS 6.0 + SMALL_SPHERE 1.0 + MIN_VOLUME 100 + MAX_CAVITIES 1 + VOL_INCR 0.0 + GRIDSTEP 0.5 +END_SECTION + +################################# +#CAVITY RESTRAINT PENALTY +################################# +SECTION CAVITY + SCORING_FUNCTION RbtCavityGridSF + WEIGHT 1.0 +END_SECTION diff --git a/lib/galaxy/datatypes/text.py b/lib/galaxy/datatypes/text.py index 8a87cf1166f..7a77d774a88 100644 --- a/lib/galaxy/datatypes/text.py +++ b/lib/galaxy/datatypes/text.py @@ -1421,3 +1421,29 @@ class FormattedDensity(Text): (lines[9].strip() == end_header and lines[10].strip() == grid_points) or (lines[9].strip() == end_header_spin and lines[10].strip() == grid_points_spin) ) + + +@build_sniff_from_prefix +class Prm(Text): + """rDock prm format + + For system definition files, scoring function definition files and search + protocol definition files. + """ + + file_ext = "prm" + + def sniff_prefix(self, file_prefix: FilePrefix) -> bool: + """ + Determines whether the file is in prm format, according to + https://rdock.github.io/documentation/html_docs/reference-guide/file-formats.html + + >>> from galaxy.datatypes.sniff import get_test_fname + >>> fname = get_test_fname("test.prm") + >>> Prm().sniff(fname) + True + >>> fname = get_test_fname("larch_potentials.inp") + >>> Prm().sniff(fname) + False + """ + return file_prefix.startswith("RBT_PARAMETER_FILE_V1.00")