diff --git a/biobb_pmx/docs/source/command_line.md b/biobb_pmx/docs/source/command_line.md index c49667b..a05ca62 100644 --- a/biobb_pmx/docs/source/command_line.md +++ b/biobb_pmx/docs/source/command_line.md @@ -54,6 +54,7 @@ Config parameters for this building block: * **distance** (*number*): (0.05) Distance (nm) between atoms to consider them morphable for alignment approach (Only used if input_pairs_path is not provided).. * **remove_tmp** (*boolean*): (True) Remove temporal files.. * **restart** (*boolean*): (False) Do not execute if output files exist.. +* **sandbox_path** (*string*): (./) Parent path to the sandbox directory.. * **container_path** (*string*): (None) Path to the binary executable of your container.. * **container_image** (*string*): (None) Container Image identifier.. * **container_volume_path** (*string*): (/inout) Path to an internal directory in the container.. @@ -142,6 +143,7 @@ Config parameters for this building block: * **binary_path** (*string*): (pmx) Path to the PMX command line interface.. * **remove_tmp** (*boolean*): (True) Remove temporal files.. * **restart** (*boolean*): (False) Do not execute if output files exist.. +* **sandbox_path** (*string*): (./) Parent path to the sandbox directory.. * **container_path** (*string*): (None) Path to the binary executable of your container.. * **container_image** (*string*): (gromacs/gromacs:latest) Container Image identifier.. * **container_volume_path** (*string*): (/data) Path to an internal directory in the container.. @@ -254,6 +256,7 @@ Syntax: input_parameter (datatype) - (default_value) Definition Config parameters for this building block: * **remove_tmp** (*boolean*): (True) Remove temporal files.. * **restart** (*boolean*): (False) Do not execute if output files exist.. +* **sandbox_path** (*string*): (./) Parent path to the sandbox directory.. * **container_path** (*string*): (None) Path to the binary executable of your container.. * **container_image** (*string*): (None) Container Image identifier.. * **container_volume_path** (*string*): (/inout) Path to an internal directory in the container.. @@ -325,6 +328,7 @@ Config parameters for this building block: * **mols** (*array*): ([[Protein,1],[Ligand,1]]) Molecules to be included in the generated topology.. * **remove_tmp** (*boolean*): (True) Remove temporal files.. * **restart** (*boolean*): (False) Do not execute if output files exist.. +* **sandbox_path** (*string*): (./) Parent path to the sandbox directory.. * **container_path** (*string*): (None) Path to the binary executable of your container.. * **container_image** (*string*): (None) Container Image identifier.. * **container_volume_path** (*string*): (/inout) Path to an internal directory in the container.. @@ -407,6 +411,7 @@ Config parameters for this building block: * **binary_path** (*string*): (pmx) Path to the PMX command line interface.. * **remove_tmp** (*boolean*): (True) Remove temporal files.. * **restart** (*boolean*): (False) Do not execute if output files exist.. +* **sandbox_path** (*string*): (./) Parent path to the sandbox directory.. * **container_path** (*string*): (None) Path to the binary executable of your container.. * **container_image** (*string*): (gromacs/gromacs:latest) Container Image identifier.. * **container_volume_path** (*string*): (/inout) Path to an internal directory in the container.. @@ -548,6 +553,7 @@ Config parameters for this building block: * **timeout** (*integer*): (10) Maximum time (s) for an MCS search.. * **remove_tmp** (*boolean*): (True) Remove temporal files.. * **restart** (*boolean*): (False) Do not execute if output files exist.. +* **sandbox_path** (*string*): (./) Parent path to the sandbox directory.. * **container_path** (*string*): (None) Path to the binary executable of your container.. * **container_image** (*string*): (None) Container Image identifier.. * **container_volume_path** (*string*): (/inout) Path to an internal directory in the container.. @@ -622,6 +628,7 @@ Config parameters for this building block: * **binary_path** (*string*): (pmx) Path to the PMX command line interface.. * **remove_tmp** (*boolean*): (True) Remove temporal files.. * **restart** (*boolean*): (False) Do not execute if output files exist.. +* **sandbox_path** (*string*): (./) Parent path to the sandbox directory.. * **container_path** (*string*): (None) Path to the binary executable of your container.. * **container_image** (*string*): (None) Container Image identifier.. * **container_volume_path** (*string*): (/inout) Path to an internal directory in the container.. diff --git a/biobb_pmx/json_schemas/pmxanalyse.json b/biobb_pmx/json_schemas/pmxanalyse.json index ca8ff8e..8342888 100644 --- a/biobb_pmx/json_schemas/pmxanalyse.json +++ b/biobb_pmx/json_schemas/pmxanalyse.json @@ -260,6 +260,12 @@ "wf_prop": true, "description": "Do not execute if output files exist." }, + "sandbox_path": { + "type": "string", + "default": "./", + "wf_prop": true, + "description": "Parent path to the sandbox directory." + }, "container_path": { "type": "string", "default": null, diff --git a/biobb_pmx/json_schemas/pmxatom_mapping.json b/biobb_pmx/json_schemas/pmxatom_mapping.json index 5444779..2596435 100644 --- a/biobb_pmx/json_schemas/pmxatom_mapping.json +++ b/biobb_pmx/json_schemas/pmxatom_mapping.json @@ -327,6 +327,12 @@ "wf_prop": true, "description": "Do not execute if output files exist." }, + "sandbox_path": { + "type": "string", + "default": "./", + "wf_prop": true, + "description": "Parent path to the sandbox directory." + }, "container_path": { "type": "string", "default": null, diff --git a/biobb_pmx/json_schemas/pmxcreate_top.json b/biobb_pmx/json_schemas/pmxcreate_top.json index ea14baa..2de7521 100644 --- a/biobb_pmx/json_schemas/pmxcreate_top.json +++ b/biobb_pmx/json_schemas/pmxcreate_top.json @@ -109,6 +109,12 @@ "wf_prop": true, "description": "Do not execute if output files exist." }, + "sandbox_path": { + "type": "string", + "default": "./", + "wf_prop": true, + "description": "Parent path to the sandbox directory." + }, "container_path": { "type": "string", "default": null, diff --git a/biobb_pmx/json_schemas/pmxgentop.json b/biobb_pmx/json_schemas/pmxgentop.json index 28096b2..acc49f9 100644 --- a/biobb_pmx/json_schemas/pmxgentop.json +++ b/biobb_pmx/json_schemas/pmxgentop.json @@ -98,6 +98,12 @@ "wf_prop": true, "description": "Do not execute if output files exist." }, + "sandbox_path": { + "type": "string", + "default": "./", + "wf_prop": true, + "description": "Parent path to the sandbox directory." + }, "container_path": { "type": "string", "default": null, diff --git a/biobb_pmx/json_schemas/pmxligand_hybrid.json b/biobb_pmx/json_schemas/pmxligand_hybrid.json index 2bf9f0c..aaced28 100644 --- a/biobb_pmx/json_schemas/pmxligand_hybrid.json +++ b/biobb_pmx/json_schemas/pmxligand_hybrid.json @@ -295,6 +295,12 @@ "wf_prop": true, "description": "Do not execute if output files exist." }, + "sandbox_path": { + "type": "string", + "default": "./", + "wf_prop": true, + "description": "Parent path to the sandbox directory." + }, "container_path": { "type": "string", "default": null, diff --git a/biobb_pmx/json_schemas/pmxmerge_ff.json b/biobb_pmx/json_schemas/pmxmerge_ff.json index ea2be99..da1c5c1 100644 --- a/biobb_pmx/json_schemas/pmxmerge_ff.json +++ b/biobb_pmx/json_schemas/pmxmerge_ff.json @@ -68,6 +68,12 @@ "wf_prop": true, "description": "Do not execute if output files exist." }, + "sandbox_path": { + "type": "string", + "default": "./", + "wf_prop": true, + "description": "Parent path to the sandbox directory." + }, "container_path": { "type": "string", "default": null, diff --git a/biobb_pmx/json_schemas/pmxmutate.json b/biobb_pmx/json_schemas/pmxmutate.json index 3eed6d3..68fcbf5 100644 --- a/biobb_pmx/json_schemas/pmxmutate.json +++ b/biobb_pmx/json_schemas/pmxmutate.json @@ -132,6 +132,12 @@ "wf_prop": true, "description": "Do not execute if output files exist." }, + "sandbox_path": { + "type": "string", + "default": "./", + "wf_prop": true, + "description": "Parent path to the sandbox directory." + }, "container_path": { "type": "string", "default": null,