diff --git a/biobb_pmx/pmxbiobb/pmxanalyse.py b/biobb_pmx/pmxbiobb/pmxanalyse.py index eb96a06..a0e5ca6 100755 --- a/biobb_pmx/pmxbiobb/pmxanalyse.py +++ b/biobb_pmx/pmxbiobb/pmxanalyse.py @@ -243,7 +243,8 @@ def launch(self) -> int: self.copy_to_host() self.tmp_files.extend( - [self.stage_io_dict.get("unique_dir", ""), list_a_dir, list_b_dir] + # [self.stage_io_dict.get("unique_dir", ""), list_a_dir, list_b_dir] + [list_a_dir, list_b_dir] ) self.remove_tmp_files() @@ -270,6 +271,8 @@ def pmxanalyse( properties=properties, ).launch() + pmxanalyse.__doc__ = Pmxanalyse.__doc__ + def main(): """Command line execution of this building block. Please check the command line documentation.""" diff --git a/biobb_pmx/pmxbiobb/pmxatom_mapping.py b/biobb_pmx/pmxbiobb/pmxatom_mapping.py index b47ab3a..733f4a5 100755 --- a/biobb_pmx/pmxbiobb/pmxatom_mapping.py +++ b/biobb_pmx/pmxbiobb/pmxatom_mapping.py @@ -266,7 +266,7 @@ def launch(self) -> int: # Copy files to host self.copy_to_host() - self.tmp_files.append(self.stage_io_dict.get("unique_dir", "")) + # self.tmp_files.append(self.stage_io_dict.get("unique_dir", "")) self.remove_tmp_files() self.check_arguments(output_files_created=True, raise_exception=False) @@ -309,6 +309,8 @@ def pmxatom_mapping( **kwargs, ).launch() + pmxatom_mapping.__doc__ = Pmxatom_mapping.__doc__ + def main(): """Command line execution of this building block. Please check the command line documentation.""" diff --git a/biobb_pmx/pmxbiobb/pmxcreate_top.py b/biobb_pmx/pmxbiobb/pmxcreate_top.py index a91b617..51f538c 100755 --- a/biobb_pmx/pmxbiobb/pmxcreate_top.py +++ b/biobb_pmx/pmxbiobb/pmxcreate_top.py @@ -189,7 +189,8 @@ def launch(self) -> int: # Copy files to host self.copy_to_host() - self.tmp_files.append(self.stage_io_dict.get("unique_dir", "")) + # self.tmp_files.append(self.stage_io_dict.get("unique_dir", "")) + self.tmp_files.extend([self.tmp_folder]) self.remove_tmp_files() self.check_arguments(output_files_created=True, raise_exception=False) @@ -214,6 +215,8 @@ def pmxcreate_top( **kwargs, ).launch() + pmxcreate_top.__doc__ = Pmxcreate_top.__doc__ + def main(): """Command line execution of this building block. Please check the command line documentation.""" diff --git a/biobb_pmx/pmxbiobb/pmxgentop.py b/biobb_pmx/pmxbiobb/pmxgentop.py index 1ad047e..2e41fb5 100755 --- a/biobb_pmx/pmxbiobb/pmxgentop.py +++ b/biobb_pmx/pmxbiobb/pmxgentop.py @@ -242,8 +242,8 @@ def launch(self) -> int: out_log=self.out_log, ) - self.tmp_files.extend([self.stage_io_dict.get("unique_dir", ""), top_dir]) - # self.remove_tmp_files() + self.tmp_files.extend([self.stage_io_dict.get("unique_dir", ""), top_dir, unique_dir_output_file]) + self.remove_tmp_files() self.check_arguments(output_files_created=True, raise_exception=False) return self.return_code @@ -265,6 +265,8 @@ def pmxgentop( **kwargs, ).launch() + pmxgentop.__doc__ = Pmxgentop.__doc__ + def main(): """Command line execution of this building block. Please check the command line documentation.""" diff --git a/biobb_pmx/pmxbiobb/pmxligand_hybrid.py b/biobb_pmx/pmxbiobb/pmxligand_hybrid.py index 27e8b73..c2fa54b 100755 --- a/biobb_pmx/pmxbiobb/pmxligand_hybrid.py +++ b/biobb_pmx/pmxbiobb/pmxligand_hybrid.py @@ -243,7 +243,7 @@ def launch(self) -> int: # Copy files to host self.copy_to_host() - self.tmp_files.append(self.stage_io_dict.get("unique_dir", "")) + # self.tmp_files.append(self.stage_io_dict.get("unique_dir", "")) self.remove_tmp_files() self.check_arguments(output_files_created=True, raise_exception=False) @@ -285,6 +285,8 @@ def pmxligand_hybrid( properties=properties, ).launch() + pmxligand_hybrid.__doc__ = Pmxligand_hybrid.__doc__ + def main(): """Command line execution of this building block. Please check the command line documentation.""" diff --git a/biobb_pmx/pmxbiobb/pmxmerge_ff.py b/biobb_pmx/pmxbiobb/pmxmerge_ff.py index bb92ce4..135e531 100755 --- a/biobb_pmx/pmxbiobb/pmxmerge_ff.py +++ b/biobb_pmx/pmxbiobb/pmxmerge_ff.py @@ -142,7 +142,8 @@ def launch(self) -> int: # Copy files to host self.copy_to_host() - self.tmp_files.append(self.stage_io_dict.get("unique_dir", "")) + # self.tmp_files.append(self.stage_io_dict.get("unique_dir", "")) + self.tmp_files.extend([self.tmp_folder]) self.remove_tmp_files() self.check_arguments(output_files_created=True, raise_exception=False) @@ -165,6 +166,8 @@ def pmxmerge_ff( **kwargs, ).launch() + pmxmerge_ff.__doc__ = Pmxmerge_ff.__doc__ + def main(): """Command line execution of this building block. Please check the command line documentation.""" diff --git a/biobb_pmx/pmxbiobb/pmxmutate.py b/biobb_pmx/pmxbiobb/pmxmutate.py index f1ea0ef..32d3948 100755 --- a/biobb_pmx/pmxbiobb/pmxmutate.py +++ b/biobb_pmx/pmxbiobb/pmxmutate.py @@ -186,7 +186,8 @@ def launch(self) -> int: # Copy files to host self.copy_to_host() - self.tmp_files.append(self.stage_io_dict.get("unique_dir", "")) + # self.tmp_files.append(self.stage_io_dict.get("unique_dir", "")) + self.tmp_files.extend([mutations_dir]) self.remove_tmp_files() self.check_arguments(output_files_created=True, raise_exception=False) @@ -211,6 +212,8 @@ def pmxmutate( **kwargs, ).launch() + pmxmutate.__doc__ = Pmxmutate.__doc__ + def main(): """Command line execution of this building block. Please check the command line documentation."""