diff --git a/doc/CpptrajManual.pdf b/doc/CpptrajManual.pdf index b6d9d5db1d..ee7dced664 100644 Binary files a/doc/CpptrajManual.pdf and b/doc/CpptrajManual.pdf differ diff --git a/doc/cpptraj.lyx b/doc/cpptraj.lyx index 9108771209..3b7e0e19b4 100644 --- a/doc/cpptraj.lyx +++ b/doc/cpptraj.lyx @@ -14570,7 +14570,7 @@ Mod \begin_layout Standard \align center \begin_inset Tabular - + @@ -15262,6 +15262,39 @@ Calculate the dihedral angle using four points. \begin_inset Text +\begin_layout Plain Layout +dihrms +\end_layout + +\begin_layout Plain Layout +dihedralrms +\end_layout + +\end_inset + + +\begin_inset Text + +\begin_layout Plain Layout +Calculate the RMSD of dihedrals to dihedrals in a reference structure. +\end_layout + +\end_inset + + +\begin_inset Text + +\begin_layout Plain Layout + +\end_layout + +\end_inset + + + + +\begin_inset Text + \begin_layout Plain Layout dipole \end_layout @@ -20017,6 +20050,130 @@ statistics \begin_layout Standard Calculate dihedral angle (in degrees) between the planes defined by atoms in , , and , , . + To calculate multiple dihedral angles see the +\series bold +\emph on +multidihedral +\series default +\emph default + command on page +\begin_inset CommandInset ref +LatexCommand pageref +reference "subsec:cpptraj_multidihedral" +plural "false" +caps "false" +noprefix "false" + +\end_inset + +. +\end_layout + +\begin_layout Subsection +dihedralrms | dihrms +\end_layout + +\begin_layout LyX-Code + dihedralrms [] [out ] +\end_layout + +\begin_layout LyX-Code + [ first | reference | ref | refindex <#> | previous + | +\end_layout + +\begin_layout LyX-Code + reftraj [parm | parmindex <#>] ] +\end_layout + +\begin_layout LyX-Code + [dihtype ::::[:] ...] +\end_layout + +\begin_layout LyX-Code + [tgtrange [refrange ]] +\end_layout + +\begin_deeper +\begin_layout Description +[] Output data set name. +\end_layout + +\begin_layout Description + Dihedral types to look for. + Note that chip is 'protein chi', chin is 'nucleic chi'. +\end_layout + +\begin_layout Description +[out +\begin_inset space ~ +\end_inset + +] Output file name. +\end_layout + +\begin_layout Description +[dihtype +\begin_inset space ~ +\end_inset + +::::[:] Search for a custom dihedral type + called using atom names , , , and . +\begin_inset Separator latexpar +\end_inset + + +\end_layout + +\begin_deeper +\begin_layout Standard +Offset: -2= in previous res, -1= in previous res, 0=All + in single res, 1= in next res, 2= in next res. +\end_layout + +\end_deeper +\begin_layout Description +[tgtrange +\begin_inset space ~ +\end_inset + +] Residue range to look for target dihedrals in. + Default is all solute residues. +\end_layout + +\begin_layout Description +[refrange +\begin_inset space ~ +\end_inset + +] Residues range to look for reference dihedrals in. + If not specified, use target range. +\end_layout + +\end_deeper +\begin_layout Standard +Calculate RMSD of selected dihedrals to dihedrals in a reference structure. + See the +\series bold +\emph on +multidihedral +\series default +\emph default + command syntax on page +\begin_inset CommandInset ref +LatexCommand pageref +reference "subsec:cpptraj_multidihedral" +plural "false" +caps "false" +noprefix "false" + +\end_inset + + for a list of all available dihedral types. \end_layout \begin_layout Subsection @@ -20038,13 +20195,6 @@ reference "subsec:cpptraj_permutedihedrals" \end_inset . - To calculate multiple dihedral angles see the -\series bold -\emph on -multidihedral -\series default -\emph default - command. \end_layout \begin_layout Subsection @@ -24538,7 +24688,6 @@ out Output file for order parameters: Sx, Sy, Sz (each succeeded by the |SCD| = 0.5Sz and |SCD| = -(2Sx + Sy)/3. If scd is set then the order parameter directly computed from the C-H vectors is output. - \end_layout \begin_layout Description @@ -26403,6 +26552,13 @@ reference "subsec:cpptraj_surf" \begin_layout Subsection multidihedral +\begin_inset CommandInset label +LatexCommand label +name "subsec:cpptraj_multidihedral" + +\end_inset + + \end_layout \begin_layout LyX-Code @@ -26463,6 +26619,7 @@ types> Dihedral types to look for. \end_inset ] Residue range to look for dihedrals in. + Default is all solute residues. \end_layout \begin_layout Description @@ -26506,8 +26663,9 @@ DataSet Aspects: \begin_inset space ~ \end_inset -type>] Aspect corresponds to the dihedral type name (e.g. +type>]:<#> Aspect corresponds to the dihedral type name (e.g. [phi], [psi], etc). + The index is the residue number. \end_layout \end_deeper @@ -26533,11 +26691,13 @@ Calculate specified dihedral angle types for residues in given range. \end_layout \begin_layout LyX-Code -multidihedral phi psi resrange 6-9 out PhiPsi_6-9.dat +multidihedral MyTorsions phi psi resrange 6-9 out PhiPsi_6-9.dat \end_layout \begin_layout Standard -Dihedrals other than those defined in +This will generate data sets named MyTorsions[phi]:6, MyTorsions[psi]:6, + MyTorsions[phi]:7, etc. + Dihedrals other than those defined in \series bold \series default diff --git a/src/Action_DihedralRMS.cpp b/src/Action_DihedralRMS.cpp index 2d6c265d7f..19dfbb3f46 100644 --- a/src/Action_DihedralRMS.cpp +++ b/src/Action_DihedralRMS.cpp @@ -14,7 +14,11 @@ Action_DihedralRMS::Action_DihedralRMS() : void Action_DihedralRMS::Help() const { mprintf("\t[] [out ]\n" "%s" - "\t[%s]\n", ReferenceAction::Help(), DihedralSearch::newTypeArgsHelp_); + "\t[%s]\n" + "\t[tgtrange [refrange ]]\n" + " Calculate RMSD of selected dihedrals to dihedrals in a\n" + " reference structure.\n", + ReferenceAction::Help(), DihedralSearch::newTypeArgsHelp_); } // Action_DihedralRMS::Init() diff --git a/src/Command.cpp b/src/Command.cpp index 8214c31d09..1813caf43c 100644 --- a/src/Command.cpp +++ b/src/Command.cpp @@ -298,7 +298,7 @@ void Command::Init() { Command::AddCmd( new Action_Density(), Cmd::ACT, 1, "density" ); Command::AddCmd( new Action_Diffusion(), Cmd::ACT, 1, "diffusion" ); Command::AddCmd( new Action_Dihedral(), Cmd::ACT, 1, "dihedral" ); - Command::AddCmd( new Action_DihedralRMS(), Cmd::ACT, 1, "dihrms" ); + Command::AddCmd( new Action_DihedralRMS(), Cmd::ACT, 2, "dihrms", "dihedralrms" ); Command::AddCmd( new Action_Dipole(), Cmd::ACT, 1, "dipole" ); Command::AddCmd( new Action_Distance(), Cmd::ACT, 1, "distance" ); Command::AddCmd( new Action_DNAionTracker(), Cmd::ACT, 1, "dnaiontracker" ); // HIDDEN