Martini CG - Combined angle-torsion potentials

- Potential important for Martini
- Most Important diffence: bondfree.c
- Rest of files: definition of types
- Different MD groups want to have it
- Avoid the numerical instabilities
of having three beads in a row and
therefore an undefined dihedral
angle. This might not happen easily
at the atomistic level, but for coarse-grain
models this is a real pain.
- Paper at
http://md.chem.rug.nl/~monica/Bulacu_Marrink_2013.pdf

Adopted new tpx_version scheme.

Paper published.
Change-Id: I8ed470c464d843eb0218c87aeea3a44c3a1f64f8

diff --git a/manual/forcefield.tex b/manual/forcefield.tex
index 7fe2cd02934f6000d21ee3d950dff9c0e76f8d0c..7b5cb6ce6842b39527f1ce6372f0ae10b225dc54 100644 (file)
--- a/manual/forcefield.tex
+++ b/manual/forcefield.tex
@@ -566,6 +566,7 @@ In the \gromosv{96} force field a simplified function is used to represent angle
 vibrations:
 \beq
 V_a(\tijk) = \half k^{\theta}_{ijk}\left(\cos(\tijk) - \cos(\tijk^0)\right)^2
+\label{eq:G96angle}
 \eeq
 where 
 \beq
@@ -584,6 +585,56 @@ and the differences at 300 K are on the order of 0.1 to 0.2\%.
 {\bf Note} that in the input in topology files, angles are given in degrees and
 force constants in kJ/mol.
 
+\subsection{Restricted bending potential}
+\label{subsec:ReB}
+The restricted bending (ReB) potential~\cite{MonicaGoga2013} prevents the bending angle $\theta$
+from reaching the $180^{\circ}$ value. In this way, the numerical instabilities
+due to the calculation of the torsion angle and potential are eliminated when
+performing coarse-grained molecular dynamics simulations.
+
+To systematically hinder the bending angles from reaching the $180^{\circ}$ value,
+the bending potential \ref{eq:G96angle} is divided by a $\sin^2\theta$ factor:
+%
+\beq
+V_{\rm ReB}(\theta_i) = \frac{1}{2} k_{\theta} \frac{(\cos\theta_i - \cos\theta_0)^2}{\sin^2\theta_i}.
+\label{eq:ReB}
+\eeq
+%
+Figure ~\figref{ReB} shows the comparison between the ReB potential, \ref{eq:ReB},
+and the standard one \ref{eq:G96angle}.
+%
+\begin{figure}
+\centerline{\includegraphics[width=10cm]{plots/fig-02}}
+\vspace*{8pt}
+\caption{Bending angle potentials: cosine harmonic (solid black line), angle harmonic
+(dashed black line) and restricted bending (red) with the same bending constant
+$k_{\theta}=85$ kJ mol$^{-1}$ and equilibrium angle $\theta_0=130^{\circ}$.
+The orange line represents the sum of a cosine harmonic ($k =50$ kJ mol$^{-1}$)
+with a restricted bending ($k =25$ kJ mol$^{-1}$) potential, both with $\theta_0=130^{\circ}$.}
+\label{fig:ReB}
+\end{figure}
+%
+The wall of the ReB potential is very repulsive in the region close to $180^{\circ}$ and,
+as a result, the bending angles are kept within a safe interval, far from instabilities.
+The power $2$ of $\sin\theta_i$ in the denominator has been chosen to guarantee this behavior
+and allows an elegant differentiation:
+%
+\beq
+F_{\rm ReB}(\theta_i) = \frac{2k_{\theta}}{\sin^4\theta_i}(\cos\theta_i - \cos\theta_0) (1 - \cos\theta_i\cos\theta_0) \frac{\partial \cos\theta_i}{\partial \vec r_{k}}.
+\label{eq:diff_ReB}
+\eeq
+%
+Due to its construction, the restricted bending potential cannot be used for equilibrium
+$\theta_0$ values too close to $0^{\circ}$ or $180^{\circ}$ (from experience, at least $10^{\circ}$
+difference is recommended). It is very important that, in the starting configuration,
+all the bending angles have to be in the safe interval to avoid initial instabilities.
+This bending potential can be used in combination with any form of torsion potential.
+It will always prevent three consecutive particles from becoming collinear and,
+as a result, any torsion potential will remain free of singularities.
+It can be also added to a standard bending potential to affect the angle around $180^{\circ}$,
+but to keep its original form around the minimum (see the orange curve in \figref{ReB}).
+
+
 \subsection{Urey-Bradley potential}
 \label{subsec:Urey-Bradley}
 The \swapindex{Urey-Bradley bond-angle}{vibration} between a triplet
@@ -811,6 +862,96 @@ to compute Fourier dihedrals (see above), because this is more efficient.\\
 \noindent{\bf Note:} Mind the conversion from {\emph kcal mol$^{-1}$} for 
 literature OPLS parameters to {\bf kJ mol$^{-1}$} in {\gromacs}.\\
 
+\subsubsection{Proper dihedrals: Restricted torsion potential}
+\label{subsec:ReT}
+In a manner very similar to the restricted bending potential (see \ref{subsec:ReB}),
+a restricted torsion/dihedral potential is introduced:
+%
+\beq
+V_{\rm ReT}(\phi_i) = \frac{1}{2} k_{\phi} \frac{(\cos\phi_i - \cos\phi_0)^2}{\sin^2\phi_i}
+\label{eq:ReT}
+\eeq
+%
+with the advantages of being a function of $\cos\phi$ (no problems taking the derivative of $\sin\phi$)
+and of keeping the torsion angle at only one minimum value. In this case, the factor $\sin^2\phi$ does
+not allow the dihedral angle to move from the [$-180^{\circ}$:0] to [0:$180^{\circ}$] interval, i.e. it cannot have maxima both at $-\phi_0$ and $+\phi_0$ maxima, but only one of them.
+For this reason, all the dihedral angles of the starting configuration should have their values in the
+desired angles interval and the the equilibrium $\phi_0$ value should not be too close to the interval limits
+(as for the restricted bending potential, described in \ref{subsec:ReB}, at least $10^{\circ}$ difference is recommended).
+
+\subsubsection{Proper dihedrals: Combined bending-torsion potential}
+\label{subsec:CBT}
+When the four particles forming the dihedral angle become collinear (this situation will never happen in
+atomistic simulations, but it can occur in coarse-grained simulations) the calculation of the
+torsion angle and potential leads to numerical instabilities.
+One way to avoid this is to use the restricted bending potential (see \ref{subsec:ReB})
+that prevents the dihedral
+from reaching the $180^{\circ}$ value.
+
+Another way is to disregard any effects of the dihedral becoming ill-defined,
+keeping the dihedral force and potential calculation continuous in entire angle range
+by coupling the torsion potential (in a cosine form) with the bending potentials of the
+adjacent bending angles in a unique expression:
+%
+\beq
+V_{\rm CBT}(\theta_{i-1}, \theta_i, \phi_i) = k_{\phi} \sin^3\theta_{i-1} \sin^3\theta_{i} \sum_{n=0}^4 { a_n \cos^n\phi_i}.
+\label{eq:CBT}
+\eeq
+%
+This combined bending-torsion (CBT) potential has been proposed by~\cite{BulacuGiessen2005}
+for polymer melt simulations and is extensively described in~\cite{MonicaGoga2013}.
+
+This potential has two main advantages:
+\begin{itemize}
+\item
+it does not only depend on the dihedral angle $\phi_i$ (between the $i-2$, $i-1$, $i$ and $i+1$ beads)
+but also on the bending angles $\theta_{i-1}$ and $\theta_i$ defined from three adjacent beads
+($i-2$, $i-1$ and $i$, and $i-1$, $i$ and $i+1$, respectively).
+The two $\sin^3\theta$ pre-factors, tentatively suggested by~\cite{ScottScheragator1966} and theoretically
+discussed by~\cite{PaulingBond}, cancel the torsion potential and force when either of the two bending angles
+approaches the value of $180^\circ$.
+\item
+its dependence on $\phi_i$ is expressed through a polynomial in $\cos\phi_i$ that avoids the singularities in
+$\phi=0^\circ$ or $180^\circ$ in calculating the torsional force.
+\end{itemize}
+
+These two  properties make the CBT potential well-behaved for MD simulations with weak constraints
+on the bending angles or even for steered / non-equilibrium MD in which the bending and torsion angles suffer major
+modifications.
+When using the CBT potential, the bending potentials for the adjacent $\theta_{i-1}$ and $\theta_i$ may have any form.
+It is also possible to leave out the two angle bending terms ($\theta_{i-1}$ and $\theta_{i}$) completely.
+\figref{CBT} illustrates the difference between a torsion potential with and without the $\sin^{3}\theta$ factors
+(blue and gray curves, respectively).
+%
+\begin{figure}
+\centerline{\includegraphics[width=10cm]{plots/fig-04}}
+\caption{Blue: surface plot of the combined bending-torsion potential
+(\ref{eq:CBT} with $k = 10$ kJ mol$^{-1}$, $a_0=2.41$, $a_1=-2.95$, $a_2=0.36$, $a_3=1.33$)
+when, for simplicity, the bending angles behave the same ($\theta_1=\theta_2=\theta$).
+Gray: the same torsion potential without the $\sin^{3}\theta$ terms (Ryckaert-Bellemans type).
+$\phi$ is the dihedral angle.}
+\label{fig:CBT}
+\end{figure}
+%
+Additionally, the derivative of $V_{CBT}$ with respect to the Cartesian variables is straightforward:
+%
+\begin{equation}
+\frac{\partial V_{\rm CBT}(\theta_{i-1},\theta_i,\phi_i)} {\partial \vec r_{l}} = \frac{\partial V_{\rm CBT}}{\partial \theta_{i-1}} \frac{\partial \theta_{i-1}}{\partial \vec r_{l}} +
+                                                                                  \frac{\partial V_{\rm CBT}}{\partial \theta_{i  }} \frac{\partial \theta_{i  }}{\partial \vec r_{l}} +
+                                                                                  \frac{\partial V_{\rm CBT}}{\partial \phi_{i    }} \frac{\partial \phi_{i    }}{\partial \vec r_{l}}
+\label{eq:force_cbt}
+\end{equation}
+%
+The CBT is based on a cosine form without multiplicity, so it can only be symmetrical around $0^{\circ}$.
+To obtain an asymmetrical dihedral angle distribution (e.g. only one maximum in [$-180^{\circ}$:$180^{\circ}$] interval),
+a standard torsion potential such as harmonic angle  or  periodic cosine potentials should be used instead of a CBT potential.
+However, these two forms have the inconveniences of the force derivation ($1/\sin\phi$) and of the alignment of beads
+($\theta_i$ or $\theta_{i-1} = 0^{\circ}, 180^{\circ}$).
+Coupling such non-$\cos\phi$ potentials with $\sin^3\theta$ factors does not improve simulation stability since there are
+cases in which $\theta$ and $\phi$ are simultaneously $180^{\circ}$. The integration at this step would be possible
+(due to the cancelling of the torsion potential) but the next step would be singular
+($\theta$ is not $180^{\circ}$ and $\phi$ is very close to $180^{\circ}$).
+
 %\ifthenelse{\equal{\gmxlite}{1}}{}{
 \subsection{Tabulated bonded interaction functions\index{tabulated bonded interaction function}}
 \label{subsec:tabulatedinteraction}
@@ -2618,10 +2759,10 @@ in reciprocal space is determined by {\tt lj-pme-comb-rule}. If the
 current force field uses Lorentz-Berthelot combination rules, it is
 possible to set {\tt lj-pme-comb-rule = geometric} in order to gain a
 significant increase in performance for a small loss in accuracy. The
-details of this approximation can be found in the section above. The
-implementation of LJ-PME is supported with both cut-off schemes, but
-not free energy calculations. These features will be added in upcoming
-releases.
+details of this approximation can be found in the section above.  The
+implementation of LJ-PME is currently unsupported together with the
+Verlet cut-off scheme and/or free energy calculations. These features
+will be added in upcoming releases
 %} % Brace matches ifthenelse test for gmxlite
 
 \section{Force field\index{force field}}

diff --git a/manual/monster.bib b/manual/monster.bib
index 873130aa830acf497d63d39e5b7d2f60a95a51ef..ab67fd6ad5235a7fe22290b202c568d42e014188 100644 (file)
--- a/manual/monster.bib
+++ b/manual/monster.bib
@@ -8604,6 +8604,69 @@ doi = {10.1063/1.463137}
   year      = 2011
 }
 
+@Book{PaulingBond,
+  author =  {L. Pauling},
+  title =   {The nature of chemical bond},
+  publisher =  {Cornell University Press},
+  year =  1960,
+  address = {Ithaca and New York}
+}
+
+@Article{ScottScheragator1966,
+  author = {Scott,R. A. and  Scheraga,H.A.},
+  title =   {Conformational analysis of macromolecules},
+  journal = {J. Chem. Phys.},
+  volume = {44},
+  pages = {3054--3069},
+  year = {1966}
+}
+
+@Article{BulacuGiessen2005,
+  author = {Bulacu, Monica and van der Giessen, Erik},
+  title = {Effect of bending and torsion rigidity on self-diffusion in polymer melts: A molecular-dynamics study},
+  journal = {JCTC},
+  volume = {9},
+  number = {8},
+  pages = {3282--3292},
+  year = {2013}
+}
+
+
+@Article{MonicaGoga2013,
+  author =  {Bulacu, M. and Goga, N. and Zhao, W. and Rossi, G. and  Monticelli, L. and  Periole, X. and Tieleman, D.P. and Marrink, S.J. },
+  title = {Improved angle potentials for coarse-grained molecular dynamics simulations},
+  journal = {J. Chem. Phys.},
+  volume = {123},
+  number = {11},
+  year = {2005}
+}
+
+@Article{BulacuGiessen2009,
+  author = {Bulacu, Monica and van der Giessen, Erik},
+  title = {Forced reptation revealed by chain pull-out simulations},
+  journal = {J. Chem. Phys.},
+  volume = {131},
+  number = {6},
+  year = {2009}
+}
+
+@Article{BulacuGiessen2011,
+  author = {Bulacu, Monica and van der Giessen, Erik},
+  title = {Effects of pulling velocity and temperature revealed in polymer pull-out simulations},
+  journal = {EPL},
+  volume = {93},
+  number = {6},
+  year = {2011}
+}
+
+@Article{Duin2001,
+  author = {van Duin, A.C.T. and Dasgupta, S. and Lorant, F. and Goddard, W.A.},
+  journal = {J. Phys. Chem. A},
+  volume = {105},
+  pages = {9396--9409},
+  year = {2001}
+}
+
 @Article{Basconi2013,
 title = {Effects of Temperature Control Algorithms on Transport Properties and Kinetics in Molecular Dynamics Simulations},
 author = {Joseph E. Basconi and Michael R. Shirts},

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+       Blacktext {gsave 0 setgray show grestore} {show} ifelse} def
+/Cshow {currentpoint stroke M dup stringwidth pop -2 div vshift R 
+       Blacktext {gsave 0 setgray show grestore} {show} ifelse} def
+/UP {dup vpt_ mul /vpt exch def hpt_ mul /hpt exch def
+  /hpt2 hpt 2 mul def /vpt2 vpt 2 mul def} def
+/DL {Color {setrgbcolor Solid {pop []} if 0 setdash}
+ {pop pop pop 0 setgray Solid {pop []} if 0 setdash} ifelse} def
+/BL {stroke userlinewidth 2 mul setlinewidth
+       Rounded {1 setlinejoin 1 setlinecap} if} def
+/AL {stroke userlinewidth 2 div setlinewidth
+       Rounded {1 setlinejoin 1 setlinecap} if} def
+/UL {dup gnulinewidth mul /userlinewidth exch def
+       dup 1 lt {pop 1} if 10 mul /udl exch def} def
+/PL {stroke userlinewidth setlinewidth
+       Rounded {1 setlinejoin 1 setlinecap} if} def
+3.8 setmiterlimit
+% Default Line colors
+/LCw {1 1 1} def
+/LCb {0 0 0} def
+/LCa {0 0 0} def
+/LC0 {1 0 0} def
+/LC1 {0 1 0} def
+/LC2 {0 0 1} def
+/LC3 {1 0 1} def
+/LC4 {0 1 1} def
+/LC5 {1 1 0} def
+/LC6 {0 0 0} def
+/LC7 {1 0.3 0} def
+/LC8 {0.5 0.5 0.5} def
+% Default Line Types
+/LTw {PL [] 1 setgray} def
+/LTb {BL [] LCb DL} def
+/LTa {AL [1 udl mul 2 udl mul] 0 setdash LCa setrgbcolor} def
+/LT0 {PL [] LC0 DL} def
+/LT1 {PL [4 dl1 2 dl2] LC1 DL} def
+/LT2 {PL [2 dl1 3 dl2] LC2 DL} def
+/LT3 {PL [1 dl1 1.5 dl2] LC3 DL} def
+/LT4 {PL [6 dl1 2 dl2 1 dl1 2 dl2] LC4 DL} def
+/LT5 {PL [3 dl1 3 dl2 1 dl1 3 dl2] LC5 DL} def
+/LT6 {PL [2 dl1 2 dl2 2 dl1 6 dl2] LC6 DL} def
+/LT7 {PL [1 dl1 2 dl2 6 dl1 2 dl2 1 dl1 2 dl2] LC7 DL} def
+/LT8 {PL [2 dl1 2 dl2 2 dl1 2 dl2 2 dl1 2 dl2 2 dl1 4 dl2] LC8 DL} def
+/Pnt {stroke [] 0 setdash gsave 1 setlinecap M 0 0 V stroke grestore} def
+/Dia {stroke [] 0 setdash 2 copy vpt add M
+  hpt neg vpt neg V hpt vpt neg V
+  hpt vpt V hpt neg vpt V closepath stroke
+  Pnt} def
+/Pls {stroke [] 0 setdash vpt sub M 0 vpt2 V
+  currentpoint stroke M
+  hpt neg vpt neg R hpt2 0 V stroke
+ } def
+/Box {stroke [] 0 setdash 2 copy exch hpt sub exch vpt add M
+  0 vpt2 neg V hpt2 0 V 0 vpt2 V
+  hpt2 neg 0 V closepath stroke
+  Pnt} def
+/Crs {stroke [] 0 setdash exch hpt sub exch vpt add M
+  hpt2 vpt2 neg V currentpoint stroke M
+  hpt2 neg 0 R hpt2 vpt2 V stroke} def
+/TriU {stroke [] 0 setdash 2 copy vpt 1.12 mul add M
+  hpt neg vpt -1.62 mul V
+  hpt 2 mul 0 V
+  hpt neg vpt 1.62 mul V closepath stroke
+  Pnt} def
+/Star {2 copy Pls Crs} def
+/BoxF {stroke [] 0 setdash exch hpt sub exch vpt add M
+  0 vpt2 neg V hpt2 0 V 0 vpt2 V
+  hpt2 neg 0 V closepath fill} def
+/TriUF {stroke [] 0 setdash vpt 1.12 mul add M
+  hpt neg vpt -1.62 mul V
+  hpt 2 mul 0 V
+  hpt neg vpt 1.62 mul V closepath fill} def
+/TriD {stroke [] 0 setdash 2 copy vpt 1.12 mul sub M
+  hpt neg vpt 1.62 mul V
+  hpt 2 mul 0 V
+  hpt neg vpt -1.62 mul V closepath stroke
+  Pnt} def
+/TriDF {stroke [] 0 setdash vpt 1.12 mul sub M
+  hpt neg vpt 1.62 mul V
+  hpt 2 mul 0 V
+  hpt neg vpt -1.62 mul V closepath fill} def
+/DiaF {stroke [] 0 setdash vpt add M
+  hpt neg vpt neg V hpt vpt neg V
+  hpt vpt V hpt neg vpt V closepath fill} def
+/Pent {stroke [] 0 setdash 2 copy gsave
+  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
+  closepath stroke grestore Pnt} def
+/PentF {stroke [] 0 setdash gsave
+  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
+  closepath fill grestore} def
+/Circle {stroke [] 0 setdash 2 copy
+  hpt 0 360 arc stroke Pnt} def
+/CircleF {stroke [] 0 setdash hpt 0 360 arc fill} def
+/C0 {BL [] 0 setdash 2 copy moveto vpt 90 450 arc} bind def
+/C1 {BL [] 0 setdash 2 copy moveto
+       2 copy vpt 0 90 arc closepath fill
+       vpt 0 360 arc closepath} bind def
+/C2 {BL [] 0 setdash 2 copy moveto
+       2 copy vpt 90 180 arc closepath fill
+       vpt 0 360 arc closepath} bind def
+/C3 {BL [] 0 setdash 2 copy moveto
+       2 copy vpt 0 180 arc closepath fill
+       vpt 0 360 arc closepath} bind def
+/C4 {BL [] 0 setdash 2 copy moveto
+       2 copy vpt 180 270 arc closepath fill
+       vpt 0 360 arc closepath} bind def
+/C5 {BL [] 0 setdash 2 copy moveto
+       2 copy vpt 0 90 arc
+       2 copy moveto
+       2 copy vpt 180 270 arc closepath fill
+       vpt 0 360 arc} bind def
+/C6 {BL [] 0 setdash 2 copy moveto
+       2 copy vpt 90 270 arc closepath fill
+       vpt 0 360 arc closepath} bind def
+/C7 {BL [] 0 setdash 2 copy moveto
+       2 copy vpt 0 270 arc closepath fill
+       vpt 0 360 arc closepath} bind def
+/C8 {BL [] 0 setdash 2 copy moveto
+       2 copy vpt 270 360 arc closepath fill
+       vpt 0 360 arc closepath} bind def
+/C9 {BL [] 0 setdash 2 copy moveto
+       2 copy vpt 270 450 arc closepath fill
+       vpt 0 360 arc closepath} bind def
+/C10 {BL [] 0 setdash 2 copy 2 copy moveto vpt 270 360 arc closepath fill
+       2 copy moveto
+       2 copy vpt 90 180 arc closepath fill
+       vpt 0 360 arc closepath} bind def
+/C11 {BL [] 0 setdash 2 copy moveto
+       2 copy vpt 0 180 arc closepath fill
+       2 copy moveto
+       2 copy vpt 270 360 arc closepath fill
+       vpt 0 360 arc closepath} bind def
+/C12 {BL [] 0 setdash 2 copy moveto
+       2 copy vpt 180 360 arc closepath fill
+       vpt 0 360 arc closepath} bind def
+/C13 {BL [] 0 setdash 2 copy moveto
+       2 copy vpt 0 90 arc closepath fill
+       2 copy moveto
+       2 copy vpt 180 360 arc closepath fill
+       vpt 0 360 arc closepath} bind def
+/C14 {BL [] 0 setdash 2 copy moveto
+       2 copy vpt 90 360 arc closepath fill
+       vpt 0 360 arc} bind def
+/C15 {BL [] 0 setdash 2 copy vpt 0 360 arc closepath fill
+       vpt 0 360 arc closepath} bind def
+/Rec {newpath 4 2 roll moveto 1 index 0 rlineto 0 exch rlineto
+       neg 0 rlineto closepath} bind def
+/Square {dup Rec} bind def
+/Bsquare {vpt sub exch vpt sub exch vpt2 Square} bind def
+/S0 {BL [] 0 setdash 2 copy moveto 0 vpt rlineto BL Bsquare} bind def
+/S1 {BL [] 0 setdash 2 copy vpt Square fill Bsquare} bind def
+/S2 {BL [] 0 setdash 2 copy exch vpt sub exch vpt Square fill Bsquare} bind def
+/S3 {BL [] 0 setdash 2 copy exch vpt sub exch vpt2 vpt Rec fill Bsquare} bind def
+/S4 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt Square fill Bsquare} bind def
+/S5 {BL [] 0 setdash 2 copy 2 copy vpt Square fill
+       exch vpt sub exch vpt sub vpt Square fill Bsquare} bind def
+/S6 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill Bsquare} bind def
+/S7 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill
+       2 copy vpt Square fill Bsquare} bind def
+/S8 {BL [] 0 setdash 2 copy vpt sub vpt Square fill Bsquare} bind def
+/S9 {BL [] 0 setdash 2 copy vpt sub vpt vpt2 Rec fill Bsquare} bind def
+/S10 {BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt Square fill
+       Bsquare} bind def
+/S11 {BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt2 vpt Rec fill
+       Bsquare} bind def
+/S12 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill Bsquare} bind def
+/S13 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill
+       2 copy vpt Square fill Bsquare} bind def
+/S14 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill
+       2 copy exch vpt sub exch vpt Square fill Bsquare} bind def
+/S15 {BL [] 0 setdash 2 copy Bsquare fill Bsquare} bind def
+/D0 {gsave translate 45 rotate 0 0 S0 stroke grestore} bind def
+/D1 {gsave translate 45 rotate 0 0 S1 stroke grestore} bind def
+/D2 {gsave translate 45 rotate 0 0 S2 stroke grestore} bind def
+/D3 {gsave translate 45 rotate 0 0 S3 stroke grestore} bind def
+/D4 {gsave translate 45 rotate 0 0 S4 stroke grestore} bind def
+/D5 {gsave translate 45 rotate 0 0 S5 stroke grestore} bind def
+/D6 {gsave translate 45 rotate 0 0 S6 stroke grestore} bind def
+/D7 {gsave translate 45 rotate 0 0 S7 stroke grestore} bind def
+/D8 {gsave translate 45 rotate 0 0 S8 stroke grestore} bind def
+/D9 {gsave translate 45 rotate 0 0 S9 stroke grestore} bind def
+/D10 {gsave translate 45 rotate 0 0 S10 stroke grestore} bind def
+/D11 {gsave translate 45 rotate 0 0 S11 stroke grestore} bind def
+/D12 {gsave translate 45 rotate 0 0 S12 stroke grestore} bind def
+/D13 {gsave translate 45 rotate 0 0 S13 stroke grestore} bind def
+/D14 {gsave translate 45 rotate 0 0 S14 stroke grestore} bind def
+/D15 {gsave translate 45 rotate 0 0 S15 stroke grestore} bind def
+/DiaE {stroke [] 0 setdash vpt add M
+  hpt neg vpt neg V hpt vpt neg V
+  hpt vpt V hpt neg vpt V closepath stroke} def
+/BoxE {stroke [] 0 setdash exch hpt sub exch vpt add M
+  0 vpt2 neg V hpt2 0 V 0 vpt2 V
+  hpt2 neg 0 V closepath stroke} def
+/TriUE {stroke [] 0 setdash vpt 1.12 mul add M
+  hpt neg vpt -1.62 mul V
+  hpt 2 mul 0 V
+  hpt neg vpt 1.62 mul V closepath stroke} def
+/TriDE {stroke [] 0 setdash vpt 1.12 mul sub M
+  hpt neg vpt 1.62 mul V
+  hpt 2 mul 0 V
+  hpt neg vpt -1.62 mul V closepath stroke} def
+/PentE {stroke [] 0 setdash gsave
+  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
+  closepath stroke grestore} def
+/CircE {stroke [] 0 setdash 
+  hpt 0 360 arc stroke} def
+/Opaque {gsave closepath 1 setgray fill grestore 0 setgray closepath} def
+/DiaW {stroke [] 0 setdash vpt add M
+  hpt neg vpt neg V hpt vpt neg V
+  hpt vpt V hpt neg vpt V Opaque stroke} def
+/BoxW {stroke [] 0 setdash exch hpt sub exch vpt add M
+  0 vpt2 neg V hpt2 0 V 0 vpt2 V
+  hpt2 neg 0 V Opaque stroke} def
+/TriUW {stroke [] 0 setdash vpt 1.12 mul add M
+  hpt neg vpt -1.62 mul V
+  hpt 2 mul 0 V
+  hpt neg vpt 1.62 mul V Opaque stroke} def
+/TriDW {stroke [] 0 setdash vpt 1.12 mul sub M
+  hpt neg vpt 1.62 mul V
+  hpt 2 mul 0 V
+  hpt neg vpt -1.62 mul V Opaque stroke} def
+/PentW {stroke [] 0 setdash gsave
+  translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
+  Opaque stroke grestore} def
+/CircW {stroke [] 0 setdash 
+  hpt 0 360 arc Opaque stroke} def
+/BoxFill {gsave Rec 1 setgray fill grestore} def
+/Density {
+  /Fillden exch def
+  currentrgbcolor
+  /ColB exch def /ColG exch def /ColR exch def
+  /ColR ColR Fillden mul Fillden sub 1 add def
+  /ColG ColG Fillden mul Fillden sub 1 add def
+  /ColB ColB Fillden mul Fillden sub 1 add def
+  ColR ColG ColB setrgbcolor} def
+/BoxColFill {gsave Rec PolyFill} def
+/PolyFill {gsave Density fill grestore grestore} def
+/h {rlineto rlineto rlineto gsave closepath fill grestore} bind def
+%
+% PostScript Level 1 Pattern Fill routine for rectangles
+% Usage: x y w h s a XX PatternFill
+%      x,y = lower left corner of box to be filled
+%      w,h = width and height of box
+%        a = angle in degrees between lines and x-axis
+%       XX = 0/1 for no/yes cross-hatch
+%
+/PatternFill {gsave /PFa [ 9 2 roll ] def
+  PFa 0 get PFa 2 get 2 div add PFa 1 get PFa 3 get 2 div add translate
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+  gsave 1 setgray fill grestore clip
+  currentlinewidth 0.5 mul setlinewidth
+  /PFs PFa 2 get dup mul PFa 3 get dup mul add sqrt def
+  0 0 M PFa 5 get rotate PFs -2 div dup translate
+  0 1 PFs PFa 4 get div 1 add floor cvi
+       {PFa 4 get mul 0 M 0 PFs V} for
+  0 PFa 6 get ne {
+       0 1 PFs PFa 4 get div 1 add floor cvi
+       {PFa 4 get mul 0 2 1 roll M PFs 0 V} for
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+  stroke grestore} def
+%
+/languagelevel where
+ {pop languagelevel} {1} ifelse
+ 2 lt
+       {/InterpretLevel1 true def}
+       {/InterpretLevel1 Level1 def}
+ ifelse
+%
+% PostScript level 2 pattern fill definitions
+%
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+       bind def
+/KeepColor {currentrgbcolor [/Pattern /DeviceRGB] setcolorspace} bind def
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+>> matrix makepattern
+/Pat1 exch def
+<< Tile8x8
+ /PaintProc {0.5 setlinewidth pop 0 0 M 8 8 L 0 8 M 8 0 L stroke
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+>> matrix makepattern
+/Pat2 exch def
+<< Tile8x8
+ /PaintProc {0.5 setlinewidth pop 0 0 M 0 8 L
+       8 8 L 8 0 L 0 0 L fill}
+>> matrix makepattern
+/Pat3 exch def
+<< Tile8x8
+ /PaintProc {0.5 setlinewidth pop -4 8 M 8 -4 L
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+>> matrix makepattern
+/Pat4 exch def
+<< Tile8x8
+ /PaintProc {0.5 setlinewidth pop -4 0 M 8 12 L
+       0 -4 M 12 8 L stroke}
+>> matrix makepattern
+/Pat5 exch def
+<< Tile8x8
+ /PaintProc {0.5 setlinewidth pop -2 8 M 4 -4 L
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+>> matrix makepattern
+/Pat6 exch def
+<< Tile8x8
+ /PaintProc {0.5 setlinewidth pop -2 0 M 4 12 L
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+>> matrix makepattern
+/Pat7 exch def
+<< Tile8x8
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+>> matrix makepattern
+/Pat8 exch def
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+>> matrix makepattern
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+/Pattern2 {PatternBgnd KeepColor Pat2 setpattern} bind def
+/Pattern3 {PatternBgnd KeepColor Pat3 setpattern} bind def
+/Pattern4 {PatternBgnd KeepColor Landscape {Pat5} {Pat4} ifelse setpattern} bind def
+/Pattern5 {PatternBgnd KeepColor Landscape {Pat4} {Pat5} ifelse setpattern} bind def
+/Pattern6 {PatternBgnd KeepColor Landscape {Pat9} {Pat6} ifelse setpattern} bind def
+/Pattern7 {PatternBgnd KeepColor Landscape {Pat8} {Pat7} ifelse setpattern} bind def
+} def
+%
+%
+%End of PostScript Level 2 code
+%
+/PatternBgnd {
+  TransparentPatterns {} {gsave 1 setgray fill grestore} ifelse
+} def
+%
+% Substitute for Level 2 pattern fill codes with
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+%
+/Level1PatternFill {
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+/Pattern2 {0.500 Density} bind def
+/Pattern3 {0.750 Density} bind def
+/Pattern4 {0.125 Density} bind def
+/Pattern5 {0.375 Density} bind def
+/Pattern6 {0.625 Density} bind def
+/Pattern7 {0.875 Density} bind def
+} def
+%
+% Now test for support of Level 2 code
+%
+Level1 {Level1PatternFill} {Level2PatternFill} ifelse
+%
+/Symbol-Oblique /Symbol findfont [1 0 .167 1 0 0] makefont
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+currentdict end definefont pop
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+     dup 0 R} {dup 6 get stringwidth pop -2 div 0 R 6 get
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+     pop aload pop M} ifelse }ifelse }ifelse }
+     ifelse }
+   forall} def
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+/MFwidth {0 exch { dup 5 get 3 ge { 5 get 3 eq { 0 } { pop } ifelse }
+ {dup 3 get{dup dup 0 get findfont exch 1 get scalefont setfont
+     6 get Gswidth pop add} {pop} ifelse} ifelse} forall} def
+/MLshow { currentpoint stroke M
+  0 exch R
+  Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def
+/MRshow { currentpoint stroke M
+  exch dup MFwidth neg 3 -1 roll R
+  Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def
+/MCshow { currentpoint stroke M
+  exch dup MFwidth -2 div 3 -1 roll R
+  Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def
+/XYsave    { [( ) 1 2 true false 3 ()] } bind def
+/XYrestore { [( ) 1 2 true false 4 ()] } bind def
+end
+%%EndProlog
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+0.050 0.050 scale
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diff --git a/manual/topology.tex b/manual/topology.tex
index 0fdb983b40207610e7bf63c04f344848a7ab7f49..6c4d9922e2d1190188e4a633bb61a7d126857c4e 100644 (file)
--- a/manual/topology.tex
+++ b/manual/topology.tex
@@ -1,7 +1,7 @@
 %
 % This file is part of the GROMACS molecular simulation package.
 %
-% Copyright (c) 2013, by the GROMACS development team, led by
+% Copyright (c) 2013,2014, by the GROMACS development team, led by
 % Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
 % and including many others, as listed in the AUTHORS file in the
 % top-level source directory and at http://www.gromacs.org.
@@ -1239,6 +1239,7 @@ cross bond-angle                   & {\tts angles}                  & 3     & 4
 Urey-Bradley                       & {\tts angles}\fnm{5}           & 3     & 5     & $\theta_0$ (deg); $k_\theta$ (\kJmolrad{-2}); $r_{13}$ (nm); $k_{UB}$ (\kJmolnm{-2}) & all & \ssecref{Urey-Bradley} \\
 quartic angle                      & {\tts angles}\fnm{5}           & 3     & 6     & $\theta_0$ (deg); $C_{i=0,1,2,3,4}$ (\kJmolrad{-i})   &            & \ssecref{quarticangle} \\
 tabulated angle                    & {\tts angles}                  & 3     & 8     & table number ($\geq 0$); $k$ (\kJmol)                 & $k$        & \ssecref{tabulatedinteraction} \\
+restricted bending potential       & {\tts angles}                  & 3     & 10    & $\theta_0$ (deg); $k_\theta$ (\kJmol)                 &            & \ssecref{ReB} \\
 proper dihedral                    & {\tts dihedrals}               & 4     & 1     & $\phi_s$ (deg); $k_\phi$ (\kJmol); multiplicity       & $\phi,k$   & \ssecref{properdihedral} \\
 improper dihedral                  & {\tts dihedrals}               & 4     & 2     & $\xi_0$ (deg); $k_\xi$ (\kJmolrad{-2})                & all        & \ssecref{harmonicimproperdihedral} \\
 Ryckaert-Bellemans dihedral        & {\tts dihedrals}               & 4     & 3     & $C_0$, $C_1$, $C_2$, $C_3$, $C_4$, $C_5$ (\kJmol)     & all        & \ssecref{RBdihedral} \\
@@ -1246,6 +1247,8 @@ periodic improper dihedral         & {\tts dihedrals}               & 4     & 4
 Fourier dihedral                   & {\tts dihedrals}               & 4     & 5     & $C_1$, $C_2$, $C_3$, $C_4$ (\kJmol)                   & all        & \ssecref{Fourierdihedral} \\
 tabulated dihedral                 & {\tts dihedrals}               & 4     & 8     & table number ($\geq 0$); $k$ (\kJmol)                 & $k$        & \ssecref{tabulatedinteraction} \\
 proper dihedral (multiple)         & {\tts dihedrals}               & 4     & 9     & $\phi_s$ (deg); $k_\phi$ (\kJmol); multiplicity       & $\phi,k$   & \ssecref{properdihedral} \\
+restricted dihedral                & {\tts dihedrals}               & 4     & 11    & $\phi_0$ (deg); $k_\phi$ (\kJmol)                    &            & \ssecref{ReT} \\
+combined bending-torsion potential & {\tts dihedrals}               & 4     & 10    & $a_0$, $a_1$, $a_2$, $a_3$, $a_4$ (\kJmol)       &            & \ssecref{CBT} \\
 exclusions                         & {\tts exclusions}              & 1     &       & one or more atom indices                              &            & \tsecref{excl} \\
 constraint                         & {\tts constraints}\fnm{4}      & 2     & 1     & $b_0$ (nm)                                            & all        & \sssecref{constraints},\tsecref{constraints} \\
 constraint\fnm{6}                  & {\tts constraints}             & 2     & 2     & $b_0$ (nm)                                            & all        & \sssecref{constraints},\tsecref{constraints},\tsecref{excl} \\

diff --git a/src/gromacs/fileio/tpxio.c b/src/gromacs/fileio/tpxio.c
index 000f0916b4fc30942d8d44fb536e211a794a2d91..cb221d483aed7b545160c08034d68e7e18802d6f 100644 (file)
--- a/src/gromacs/fileio/tpxio.c
+++ b/src/gromacs/fileio/tpxio.c
@@ -84,8 +84,9 @@ static const char *tpx_tag = TPX_TAG_RELEASE;
  * below that does the right thing according to the value of
  * file_version. */
 enum tpxv {
-    tpxv_ComputationalElectrophysiology = 96, /**< support for ion/water position swaps (computational electrophysiology) */
-    tpxv_Use64BitRandomSeed                   /**< change ld_seed from int to gmx_int64_t */
+    tpxv_ComputationalElectrophysiology = 96,               /**< support for ion/water position swaps (computational electrophysiology) */
+    tpxv_Use64BitRandomSeed,                                /**< change ld_seed from int to gmx_int64_t */
+    tpxv_RestrictedBendingAndCombinedAngleTorsionPotentials /**< potentials for supporting coarse-grained force fields */
 };
 
 /*! \brief Version number of the file format written to run input
@@ -99,8 +100,7 @@ enum tpxv {
  *
  * When developing a feature branch that needs to change the run input
  * file format, change tpx_tag instead. */
-static const int tpx_version = tpxv_Use64BitRandomSeed;
-
+static const int tpx_version = tpxv_RestrictedBendingAndCombinedAngleTorsionPotentials;
 
 /* This number should only be increased when you edit the TOPOLOGY section
  * or the HEADER of the tpx format.
@@ -111,8 +111,11 @@ static const int tpx_version = tpxv_Use64BitRandomSeed;
  * It first appeared in tpx version 26, when I also moved the inputrecord
  * to the end of the tpx file, so we can just skip it if we only
  * want the topology.
+ *
+ * In particular, it must be increased when adding new elements to
+ * ftupd, so that old code can read new .tpr files.
  */
-static const int tpx_generation = 25;
+static const int tpx_generation = 26;
 
 /* This number should be the most recent backwards incompatible version
  * I.e., if this number is 9, we cannot read tpx version 9 with this code.
@@ -164,12 +167,15 @@ static const t_ftupd ftupd[] = {
     { 43, F_TABBONDS          },
     { 43, F_TABBONDSNC        },
     { 70, F_RESTRBONDS        },
+    { tpxv_RestrictedBendingAndCombinedAngleTorsionPotentials, F_RESTRANGLES },
     { 76, F_LINEAR_ANGLES     },
     { 30, F_CROSS_BOND_BONDS  },
     { 30, F_CROSS_BOND_ANGLES },
     { 30, F_UREY_BRADLEY      },
     { 34, F_QUARTIC_ANGLES    },
     { 43, F_TABANGLES         },
+    { tpxv_RestrictedBendingAndCombinedAngleTorsionPotentials, F_RESTRDIHS },
+    { tpxv_RestrictedBendingAndCombinedAngleTorsionPotentials, F_CBTDIHS },
     { 26, F_FOURDIHS          },
     { 26, F_PIDIHS            },
     { 43, F_TABDIHS           },
@@ -1799,6 +1805,10 @@ void do_iparams(t_fileio *fio, t_functype ftype, t_iparams *iparams,
                 iparams->pdihs.cpB  = iparams->pdihs.cpA;
             }
             break;
+        case F_RESTRANGLES:
+            gmx_fio_do_real(fio, iparams->harmonic.rA);
+            gmx_fio_do_real(fio, iparams->harmonic.krA);
+            break;
         case F_LINEAR_ANGLES:
             gmx_fio_do_real(fio, iparams->linangle.klinA);
             gmx_fio_do_real(fio, iparams->linangle.aA);
@@ -1809,6 +1819,7 @@ void do_iparams(t_fileio *fio, t_functype ftype, t_iparams *iparams,
             gmx_fio_do_real(fio, iparams->fene.bm);
             gmx_fio_do_real(fio, iparams->fene.kb);
             break;
+
         case F_RESTRBONDS:
             gmx_fio_do_real(fio, iparams->restraint.lowA);
             gmx_fio_do_real(fio, iparams->restraint.up1A);
@@ -1961,6 +1972,10 @@ void do_iparams(t_fileio *fio, t_functype ftype, t_iparams *iparams,
                 gmx_fio_do_int(fio, iparams->pdihs.mult);
             }
             break;
+        case F_RESTRDIHS:
+            gmx_fio_do_real(fio, iparams->pdihs.phiA);
+            gmx_fio_do_real(fio, iparams->pdihs.cpA);
+            break;
         case F_DISRES:
             gmx_fio_do_int(fio, iparams->disres.label);
             gmx_fio_do_int(fio, iparams->disres.type);
@@ -2019,6 +2034,9 @@ void do_iparams(t_fileio *fio, t_functype ftype, t_iparams *iparams,
             gmx_fio_do_real(fio, iparams->fbposres.r);
             gmx_fio_do_real(fio, iparams->fbposres.k);
             break;
+        case F_CBTDIHS:
+            gmx_fio_ndo_real(fio, iparams->cbtdihs.cbtcA, NR_CBTDIHS);
+            break;
         case F_RBDIHS:
             gmx_fio_ndo_real(fio, iparams->rbdihs.rbcA, NR_RBDIHS);
             if (file_version >= 25)

diff --git a/src/gromacs/gmxana/gmx_mk_angndx.c b/src/gromacs/gmxana/gmx_mk_angndx.c
index 98c7d058af19514e94adbcccf3935f5d4f7355a4..054d77d1d4d6ae5857b23f1f5ea2eb065b5eb602 100644 (file)
--- a/src/gromacs/gmxana/gmx_mk_angndx.c
+++ b/src/gromacs/gmxana/gmx_mk_angndx.c
@@ -116,6 +116,18 @@ static void fill_ft_ind(int nft, int *ft, t_idef *idef,
                     case F_RBDIHS:
                         sprintf(buf, "RB-A1=%.2f", idef->iparams[i].rbdihs.rbcA[1]);
                         break;
+                    case  F_RESTRANGLES:
+                        sprintf(buf, "Theta=%.1f_%.2f", idef->iparams[i].harmonic.rA,
+                                idef->iparams[i].harmonic.krA);
+                        break;
+                    case  F_RESTRDIHS:
+                        sprintf(buf, "Theta=%.1f_%.2f", idef->iparams[i].harmonic.rA,
+                                idef->iparams[i].harmonic.krA);
+                        break;
+                    case  F_CBTDIHS:
+                        sprintf(buf, "CBT-A1=%.2f", idef->iparams[i].cbtdihs.cbtcA[1]);
+                        break;
+
                     default:
                         gmx_fatal(FARGS, "Unsupported function type '%s' selected",
                                   interaction_function[ftype].longname);

diff --git a/src/gromacs/gmxlib/bondfree.c b/src/gromacs/gmxlib/bondfree.c
index 6ae097c006b9aca64edf42c01149f75267d2923a..dfc6bf2fc57b00328b0a2744cad01262078b8a03 100644 (file)
--- a/src/gromacs/gmxlib/bondfree.c
+++ b/src/gromacs/gmxlib/bondfree.c
@@ -57,6 +57,7 @@
 #include "orires.h"
 #include "force.h"
 #include "nonbonded.h"
+#include "restcbt.h"
 
 #include "gromacs/simd/simd.h"
 #include "gromacs/simd/simd_math.h"
@@ -2661,6 +2662,326 @@ real unimplemented(int gmx_unused nbonds,
     return 0.0; /* To make the compiler happy */
 }
 
+real restrangles(int nbonds,
+                 const t_iatom forceatoms[], const t_iparams forceparams[],
+                 const rvec x[], rvec f[], rvec fshift[],
+                 const t_pbc *pbc, const t_graph *g,
+                 real gmx_unused lambda, real gmx_unused *dvdlambda,
+                 const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
+                 int gmx_unused *global_atom_index)
+{
+    int  i, d, ai, aj, ak, type, m;
+    int  t1, t2;
+    rvec r_ij, r_kj;
+    real v, vtot;
+    ivec jt, dt_ij, dt_kj;
+    rvec f_i, f_j, f_k;
+    real prefactor, ratio_ante, ratio_post;
+    rvec delta_ante, delta_post, vec_temp;
+
+    vtot = 0.0;
+    for (i = 0; (i < nbonds); )
+    {
+        type = forceatoms[i++];
+        ai   = forceatoms[i++];
+        aj   = forceatoms[i++];
+        ak   = forceatoms[i++];
+
+        t1 = pbc_rvec_sub(pbc, x[ai], x[aj], vec_temp);
+        pbc_rvec_sub(pbc, x[aj], x[ai], delta_ante);
+        t2 = pbc_rvec_sub(pbc, x[ak], x[aj], delta_post);
+
+
+        /* This function computes factors needed for restricted angle potential.
+         * The restricted angle potential is used in coarse-grained simulations to avoid singularities
+         * when three particles align and the dihedral angle and dihedral potential
+         * cannot be calculated. This potential is calculated using the formula:
+           real restrangles(int nbonds,
+            const t_iatom forceatoms[],const t_iparams forceparams[],
+            const rvec x[],rvec f[],rvec fshift[],
+            const t_pbc *pbc,const t_graph *g,
+            real gmx_unused lambda,real gmx_unused *dvdlambda,
+            const t_mdatoms gmx_unused *md,t_fcdata gmx_unused *fcd,
+            int gmx_unused *global_atom_index)
+           {
+           int  i, d, ai, aj, ak, type, m;
+           int t1, t2;
+           rvec r_ij,r_kj;
+           real v, vtot;
+           ivec jt,dt_ij,dt_kj;
+           rvec f_i, f_j, f_k;
+           real prefactor, ratio_ante, ratio_post;
+           rvec delta_ante, delta_post, vec_temp;
+
+           vtot = 0.0;
+           for(i=0; (i<nbonds); )
+           {
+           type = forceatoms[i++];
+           ai   = forceatoms[i++];
+           aj   = forceatoms[i++];
+           ak   = forceatoms[i++];
+
+         * \f[V_{\rm ReB}(\theta_i) = \frac{1}{2} k_{\theta} \frac{(\cos\theta_i - \cos\theta_0)^2}
+         * {\sin^2\theta_i}\f] ({eq:ReB} and ref \cite{MonicaGoga2013} from the manual).
+         * For more explanations see comments file "restcbt.h". */
+
+        compute_factors_restangles(type, forceparams,  delta_ante, delta_post,
+                                   &prefactor, &ratio_ante, &ratio_post, &v);
+
+        /*   Forces are computed per component */
+        for (d = 0; d < DIM; d++)
+        {
+            f_i[d] = prefactor * (ratio_ante * delta_ante[d] - delta_post[d]);
+            f_j[d] = prefactor * ((ratio_post + 1.0) * delta_post[d] - (ratio_ante + 1.0) * delta_ante[d]);
+            f_k[d] = prefactor * (delta_ante[d] - ratio_post * delta_post[d]);
+        }
+
+        /*   Computation of potential energy   */
+
+        vtot += v;
+
+        /*   Update forces */
+
+        for (m = 0; (m < DIM); m++)
+        {
+            f[ai][m] += f_i[m];
+            f[aj][m] += f_j[m];
+            f[ak][m] += f_k[m];
+        }
+
+        if (g)
+        {
+            copy_ivec(SHIFT_IVEC(g, aj), jt);
+            ivec_sub(SHIFT_IVEC(g, ai), jt, dt_ij);
+            ivec_sub(SHIFT_IVEC(g, ak), jt, dt_kj);
+            t1 = IVEC2IS(dt_ij);
+            t2 = IVEC2IS(dt_kj);
+        }
+
+        rvec_inc(fshift[t1], f_i);
+        rvec_inc(fshift[CENTRAL], f_j);
+        rvec_inc(fshift[t2], f_k);
+    }
+    return vtot;
+}
+
+
+real restrdihs(int nbonds,
+               const t_iatom forceatoms[], const t_iparams forceparams[],
+               const rvec x[], rvec f[], rvec fshift[],
+               const t_pbc *pbc, const t_graph *g,
+               real gmx_unused lambda, real gmx_unused *dvlambda,
+               const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
+               int gmx_unused *global_atom_index)
+{
+    int  i, d, type, ai, aj, ak, al;
+    rvec f_i, f_j, f_k, f_l;
+    rvec dx_jl;
+    ivec jt, dt_ij, dt_kj, dt_lj;
+    int  t1, t2, t3;
+    real v, vtot;
+    rvec delta_ante,  delta_crnt, delta_post, vec_temp;
+    real factor_phi_ai_ante, factor_phi_ai_crnt, factor_phi_ai_post;
+    real factor_phi_aj_ante, factor_phi_aj_crnt, factor_phi_aj_post;
+    real factor_phi_ak_ante, factor_phi_ak_crnt, factor_phi_ak_post;
+    real factor_phi_al_ante, factor_phi_al_crnt, factor_phi_al_post;
+    real prefactor_phi;
+
+
+    vtot = 0.0;
+    for (i = 0; (i < nbonds); )
+    {
+        type = forceatoms[i++];
+        ai   = forceatoms[i++];
+        aj   = forceatoms[i++];
+        ak   = forceatoms[i++];
+        al   = forceatoms[i++];
+
+        t1 = pbc_rvec_sub(pbc, x[ai], x[aj], vec_temp);
+        pbc_rvec_sub(pbc, x[aj], x[ai], delta_ante);
+        t2 = pbc_rvec_sub(pbc, x[ak], x[aj], delta_crnt);
+        t3 = pbc_rvec_sub(pbc, x[ak], x[al], vec_temp);
+        pbc_rvec_sub(pbc, x[al], x[ak], delta_post);
+
+        /* This function computes factors needed for restricted angle potential.
+         * The restricted angle potential is used in coarse-grained simulations to avoid singularities
+         * when three particles align and the dihedral angle and dihedral potential cannot be calculated.
+         * This potential is calculated using the formula:
+         * \f[V_{\rm ReB}(\theta_i) = \frac{1}{2} k_{\theta}
+         * \frac{(\cos\theta_i - \cos\theta_0)^2}{\sin^2\theta_i}\f]
+         * ({eq:ReB} and ref \cite{MonicaGoga2013} from the manual).
+         * For more explanations see comments file "restcbt.h" */
+
+        compute_factors_restrdihs(type, forceparams,
+                                  delta_ante, delta_crnt, delta_post,
+                                  &factor_phi_ai_ante, &factor_phi_ai_crnt, &factor_phi_ai_post,
+                                  &factor_phi_aj_ante, &factor_phi_aj_crnt, &factor_phi_aj_post,
+                                  &factor_phi_ak_ante, &factor_phi_ak_crnt, &factor_phi_ak_post,
+                                  &factor_phi_al_ante, &factor_phi_al_crnt, &factor_phi_al_post,
+                                  &prefactor_phi, &v);
+
+
+        /*      Computation of forces per component */
+        for (d = 0; d < DIM; d++)
+        {
+            f_i[d] = prefactor_phi * (factor_phi_ai_ante * delta_ante[d] + factor_phi_ai_crnt * delta_crnt[d] + factor_phi_ai_post * delta_post[d]);
+            f_j[d] = prefactor_phi * (factor_phi_aj_ante * delta_ante[d] + factor_phi_aj_crnt * delta_crnt[d] + factor_phi_aj_post * delta_post[d]);
+            f_k[d] = prefactor_phi * (factor_phi_ak_ante * delta_ante[d] + factor_phi_ak_crnt * delta_crnt[d] + factor_phi_ak_post * delta_post[d]);
+            f_l[d] = prefactor_phi * (factor_phi_al_ante * delta_ante[d] + factor_phi_al_crnt * delta_crnt[d] + factor_phi_al_post * delta_post[d]);
+        }
+        /*      Computation of the energy */
+
+        vtot += v;
+
+
+
+        /*    Updating the forces */
+
+        rvec_inc(f[ai], f_i);
+        rvec_inc(f[aj], f_j);
+        rvec_inc(f[ak], f_k);
+        rvec_inc(f[al], f_l);
+
+
+        /* Updating the fshift forces for the pressure coupling */
+        if (g)
+        {
+            copy_ivec(SHIFT_IVEC(g, aj), jt);
+            ivec_sub(SHIFT_IVEC(g, ai), jt, dt_ij);
+            ivec_sub(SHIFT_IVEC(g, ak), jt, dt_kj);
+            ivec_sub(SHIFT_IVEC(g, al), jt, dt_lj);
+            t1 = IVEC2IS(dt_ij);
+            t2 = IVEC2IS(dt_kj);
+            t3 = IVEC2IS(dt_lj);
+        }
+        else if (pbc)
+        {
+            t3 = pbc_rvec_sub(pbc, x[al], x[aj], dx_jl);
+        }
+        else
+        {
+            t3 = CENTRAL;
+        }
+
+        rvec_inc(fshift[t1], f_i);
+        rvec_inc(fshift[CENTRAL], f_j);
+        rvec_inc(fshift[t2], f_k);
+        rvec_inc(fshift[t3], f_l);
+
+    }
+
+    return vtot;
+}
+
+
+real cbtdihs(int nbonds,
+             const t_iatom forceatoms[], const t_iparams forceparams[],
+             const rvec x[], rvec f[], rvec fshift[],
+             const t_pbc *pbc, const t_graph *g,
+             real gmx_unused lambda, real gmx_unused *dvdlambda,
+             const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
+             int gmx_unused *global_atom_index)
+{
+    int  type, ai, aj, ak, al, i, d;
+    int  t1, t2, t3;
+    real v, vtot;
+    rvec vec_temp;
+    rvec f_i, f_j, f_k, f_l;
+    ivec jt, dt_ij, dt_kj, dt_lj;
+    rvec dx_jl;
+    rvec delta_ante, delta_crnt, delta_post;
+    rvec f_phi_ai, f_phi_aj, f_phi_ak, f_phi_al;
+    rvec f_theta_ante_ai, f_theta_ante_aj, f_theta_ante_ak;
+    rvec f_theta_post_aj, f_theta_post_ak, f_theta_post_al;
+
+
+
+
+    vtot = 0.0;
+    for (i = 0; (i < nbonds); )
+    {
+        type = forceatoms[i++];
+        ai   = forceatoms[i++];
+        aj   = forceatoms[i++];
+        ak   = forceatoms[i++];
+        al   = forceatoms[i++];
+
+
+        t1 = pbc_rvec_sub(pbc, x[ai], x[aj], vec_temp);
+        pbc_rvec_sub(pbc, x[aj], x[ai], delta_ante);
+        t2 = pbc_rvec_sub(pbc, x[ak], x[aj], vec_temp);
+        pbc_rvec_sub(pbc, x[ak], x[aj], delta_crnt);
+        t3 = pbc_rvec_sub(pbc, x[ak], x[al], vec_temp);
+        pbc_rvec_sub(pbc, x[al], x[ak], delta_post);
+
+        /* \brief Compute factors for CBT potential
+         * The combined bending-torsion potential goes to zero in a very smooth manner, eliminating the numerical
+         * instabilities, when three coarse-grained particles align and the dihedral angle and standard
+         * dihedral potentials cannot be calculated. The CBT potential is calculated using the formula:
+         * \f[V_{\rm CBT}(\theta_{i-1}, \theta_i, \phi_i) = k_{\phi} \sin^3\theta_{i-1} \sin^3\theta_{i}
+         * \sum_{n=0}^4 { a_n \cos^n\phi_i}\f] ({eq:CBT} and ref \cite{MonicaGoga2013} from the manual).
+         * It contains in its expression not only the dihedral angle \f$\phi\f$
+         * but also \f[\theta_{i-1}\f] (theta_ante bellow) and \f[\theta_{i}\f] (theta_post bellow)
+         * --- the adjacent bending angles.
+         * For more explanations see comments file "restcbt.h". */
+
+        compute_factors_cbtdihs(type, forceparams, delta_ante, delta_crnt, delta_post,
+                                f_phi_ai, f_phi_aj, f_phi_ak, f_phi_al,
+                                f_theta_ante_ai, f_theta_ante_aj, f_theta_ante_ak,
+                                f_theta_post_aj, f_theta_post_ak, f_theta_post_al,
+                                &v);
+
+
+        /*      Acumulate the resuts per beads */
+        for (d = 0; d < DIM; d++)
+        {
+            f_i[d] = f_phi_ai[d] + f_theta_ante_ai[d];
+            f_j[d] = f_phi_aj[d] + f_theta_ante_aj[d] + f_theta_post_aj[d];
+            f_k[d] = f_phi_ak[d] + f_theta_ante_ak[d] + f_theta_post_ak[d];
+            f_l[d] = f_phi_al[d] + f_theta_post_al[d];
+        }
+
+        /*      Compute the potential energy */
+
+        vtot += v;
+
+
+        /*  Updating the forces */
+        rvec_inc(f[ai], f_i);
+        rvec_inc(f[aj], f_j);
+        rvec_inc(f[ak], f_k);
+        rvec_inc(f[al], f_l);
+
+
+        /* Updating the fshift forces for the pressure coupling */
+        if (g)
+        {
+            copy_ivec(SHIFT_IVEC(g, aj), jt);
+            ivec_sub(SHIFT_IVEC(g, ai), jt, dt_ij);
+            ivec_sub(SHIFT_IVEC(g, ak), jt, dt_kj);
+            ivec_sub(SHIFT_IVEC(g, al), jt, dt_lj);
+            t1 = IVEC2IS(dt_ij);
+            t2 = IVEC2IS(dt_kj);
+            t3 = IVEC2IS(dt_lj);
+        }
+        else if (pbc)
+        {
+            t3 = pbc_rvec_sub(pbc, x[al], x[aj], dx_jl);
+        }
+        else
+        {
+            t3 = CENTRAL;
+        }
+
+        rvec_inc(fshift[t1], f_i);
+        rvec_inc(fshift[CENTRAL], f_j);
+        rvec_inc(fshift[t2], f_k);
+        rvec_inc(fshift[t3], f_l);
+    }
+
+    return vtot;
+}
+
 real rbdihs(int nbonds,
             const t_iatom forceatoms[], const t_iparams forceparams[],
             const rvec x[], rvec f[], rvec fshift[],

diff --git a/src/gromacs/gmxlib/ifunc.c b/src/gromacs/gmxlib/ifunc.c
index 0e466c155ae27eaa77af9d6d16e5ea910fdbdfa8..02f055c1362a5b35373f6d3c2800f2fc62ddc567 100644 (file)
--- a/src/gromacs/gmxlib/ifunc.c
+++ b/src/gromacs/gmxlib/ifunc.c
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -101,6 +101,7 @@ const t_interaction_function interaction_function[F_NRE] =
     def_bonded  ("RESTRAINTPOT", "Restraint Pot.", 2, 4, 4,  eNR_RESTRBONDS,  restraint_bonds ),
     def_angle   ("ANGLES",   "Angle",           3, 2, 2,  eNR_ANGLES, angles        ),
     def_angle   ("G96ANGLES", "G96Angle",        3, 2, 2,  eNR_ANGLES, g96angles     ),
+    def_angle   ("RESTRANGLES", "Restricted Angles", 3, 2, 2,  eNR_ANGLES, restrangles),
     def_angle   ("LINEAR_ANGLES", "Lin. Angle", 3, 2, 2,  eNR_LINEAR_ANGLES, linear_angles ),
     def_bonded  ("CROSS_BOND_BOND", "Bond-Cross", 3, 3, 0, 0,          cross_bond_bond ),
     def_bonded  ("CROSS_BOND_ANGLE", "BA-Cross",   3, 4, 0, 0,          cross_bond_angle ),
@@ -109,6 +110,8 @@ const t_interaction_function interaction_function[F_NRE] =
     def_bondedt ("TABANGLES", "Tab. Angles",    3, 2, 2,  eNR_TABANGLES, tab_angles ),
     def_bonded  ("PDIHS",    "Proper Dih.",     4, 3, 3,  eNR_PROPER, pdihs         ),
     def_bonded  ("RBDIHS",   "Ryckaert-Bell.",  4, 6, 6,  eNR_RB, rbdihs            ),
+    def_bonded  ("RESTRDIHS",  "Restricted Dih.",     4, 2, 2,  eNR_PROPER,  restrdihs),
+    def_bonded  ("CBTDIHS",   "CBT Dih.",  4, 6, 6,  eNR_RB, cbtdihs            ),
     def_bonded  ("FOURDIHS", "Fourier Dih.",    4, 4, 4,  eNR_FOURDIH, rbdihs       ),
     def_bonded  ("IDIHS",    "Improper Dih.",   4, 2, 2,  eNR_IMPROPER, idihs        ),
     def_bonded  ("PIDIHS",   "Improper Dih.",   4, 3, 3,  eNR_IMPROPER, pdihs       ),

diff --git a/src/gromacs/gmxlib/restcbt.c b/src/gromacs/gmxlib/restcbt.c
new file mode 100644 (file)
index 0000000..8e38db9
--- /dev/null
+++ b/src/gromacs/gmxlib/restcbt.c
@@ -0,0 +1,395 @@
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+
+#include <math.h>
+#include <assert.h>
+#include "physics.h"
+#include "vec.h"
+#include "gromacs/math/utilities.h"
+#include "txtdump.h"
+#include "bondf.h"
+#include "smalloc.h"
+#include "pbc.h"
+#include "ns.h"
+#include "macros.h"
+#include "names.h"
+#include "gmx_fatal.h"
+#include "mshift.h"
+#include "main.h"
+#include "disre.h"
+#include "orires.h"
+#include "force.h"
+#include "nonbonded.h"
+
+/* This function computes factors needed for restricted angle potential.
+ * For explanations on formula used see file "restcbt.h" */
+
+void compute_factors_restangles(int type, const t_iparams forceparams[],
+                                rvec delta_ante,  rvec delta_post,
+                                real *prefactor, real *ratio_ante, real *ratio_post, real *v)
+{
+    real theta_equil, k_bending;
+    real cosine_theta_equil;
+    real c_ante, c_cros, c_post;
+    real norm;
+    real delta_cosine, cosine_theta;
+    real sine_theta_sq;
+    real term_theta_theta_equil;
+
+    k_bending          = forceparams[type].harmonic.krA;
+    theta_equil        =  forceparams[type].harmonic.rA*DEG2RAD;
+    theta_equil        = M_PI - theta_equil;
+    cosine_theta_equil = cos(theta_equil);
+
+    c_ante = iprod(delta_ante, delta_ante);
+    c_cros = iprod(delta_ante, delta_post);
+    c_post = iprod(delta_post, delta_post);
+
+    norm          = gmx_invsqrt(c_ante * c_post);
+    cosine_theta  = c_cros * norm;
+    sine_theta_sq = 1 - cosine_theta * cosine_theta;
+
+    *ratio_ante = c_cros / c_ante;
+    *ratio_post = c_cros / c_post;
+
+    delta_cosine           = cosine_theta - cosine_theta_equil;
+    term_theta_theta_equil = 1 - cosine_theta * cosine_theta_equil;
+    *prefactor             = -(k_bending) * delta_cosine * norm * term_theta_theta_equil / (sine_theta_sq * sine_theta_sq);
+
+    *v = k_bending * 0.5 * delta_cosine * delta_cosine / sine_theta_sq;
+
+}
+
+
+/* Compute factors for restricted dihedral potential
+ * For explanations on formula used see file "restcbt.h" */
+void compute_factors_restrdihs(int type,  const t_iparams forceparams[],
+                               rvec delta_ante, rvec delta_crnt, rvec delta_post,
+                               real *factor_phi_ai_ante, real *factor_phi_ai_crnt, real *factor_phi_ai_post,
+                               real *factor_phi_aj_ante, real *factor_phi_aj_crnt, real *factor_phi_aj_post,
+                               real *factor_phi_ak_ante, real *factor_phi_ak_crnt, real *factor_phi_ak_post,
+                               real *factor_phi_al_ante, real *factor_phi_al_crnt, real *factor_phi_al_post,
+                               real *prefactor_phi, real *v)
+{
+
+    real phi0, sine_phi0, cosine_phi0;
+    real k_torsion;
+    real c_self_ante, c_self_crnt, c_self_post;
+    real c_cros_ante, c_cros_acrs, c_cros_post;
+    real c_prod, d_post, d_ante;
+    real sine_phi_sq, cosine_phi;
+    real delta_cosine, term_phi_phi0;
+    real ratio_phi_ante, ratio_phi_post;
+    real cos_phi, norm_phi;
+
+    /* Read parameters phi0 and k_torsion */
+    phi0        = forceparams[type].pdihs.phiA * DEG2RAD;
+    cosine_phi0 = cos(phi0);
+    sine_phi0   = sin(phi0);
+    k_torsion   = forceparams[type].pdihs.cpA;
+
+    /* Computation of the cosine of the dihedral angle. The scalar ("dot") product  method
+     * is used. c_*_* cummulate the scalar products of the differences of particles
+     * positions while c_prod, d_ante and d_post are differences of products of scalar
+     * terms that are parts of the derivatives of forces */
+    c_self_ante = iprod(delta_ante, delta_ante);
+    c_self_crnt = iprod(delta_crnt, delta_crnt);
+    c_self_post = iprod(delta_post, delta_post);
+    c_cros_ante = iprod(delta_ante, delta_crnt);
+    c_cros_acrs = iprod(delta_ante, delta_post);
+    c_cros_post = iprod(delta_crnt, delta_post);
+    c_prod      = c_cros_ante * c_cros_post - c_self_crnt * c_cros_acrs;
+    d_ante      = c_self_ante * c_self_crnt - c_cros_ante * c_cros_ante;
+    d_post      = c_self_post * c_self_crnt - c_cros_post * c_cros_post;
+
+    /*  When three consecutive beads align, we obtain values close to zero.
+     * Here we avoid small values to prevent round-off errors. */
+    if (d_ante < GMX_REAL_EPS)
+    {
+        d_ante = GMX_REAL_EPS;
+    }
+    if (d_post < GMX_REAL_EPS)
+    {
+        d_post = GMX_REAL_EPS;
+    }
+
+    /* Computes the square of the sinus of phi  in sine_phi_sq */
+    norm_phi    = gmx_invsqrt(d_ante * d_post);
+    cosine_phi  = c_prod * norm_phi;
+    sine_phi_sq = 1.0 - cosine_phi * cosine_phi;
+
+    /* It is possible that cosine_phi is slightly bigger than 1.0 due to round-off errors. */
+    if (sine_phi_sq < 0.0)
+    {
+        sine_phi_sq = 0.0;
+    }
+
+    /* Computation of the differences of cosines (delta_cosine) and a term (term_phi_phi0)
+     * that is part of the common prefactor_phi */
+
+    delta_cosine  = cosine_phi - cosine_phi0;
+    term_phi_phi0 = 1 - cosine_phi * cosine_phi0;
+
+
+    /*      Computation of ratios */
+    ratio_phi_ante = c_prod / d_ante;
+    ratio_phi_post = c_prod / d_post;
+
+    /*      Computation of the prefactor - common term for all forces */
+    *prefactor_phi = -(k_torsion) * delta_cosine * norm_phi * term_phi_phi0 / (sine_phi_sq * sine_phi_sq);
+
+    /* Computation of force factors.  Factors factor_phi_*  are coming from the
+     * derivatives of the torsion angle (phi) with respect to the beads ai, aj, al, ak,
+     * (four) coordinates and they are multiplied in the force computations with the
+     * differences of the particles positions stored in parameters delta_ante,
+     * delta_crnt, delta_post. For formulas see file "restcbt.h" */
+
+    *factor_phi_ai_ante = ratio_phi_ante * c_self_crnt;
+    *factor_phi_ai_crnt = -c_cros_post - ratio_phi_ante * c_cros_ante;
+    *factor_phi_ai_post = c_self_crnt;
+    *factor_phi_aj_ante = -c_cros_post - ratio_phi_ante * (c_self_crnt + c_cros_ante);
+    *factor_phi_aj_crnt = c_cros_post + c_cros_acrs * 2.0 + ratio_phi_ante * (c_self_ante + c_cros_ante) + ratio_phi_post * c_self_post;
+    *factor_phi_aj_post = -(c_cros_ante + c_self_crnt) - ratio_phi_post * c_cros_post;
+    *factor_phi_ak_ante = c_cros_post + c_self_crnt + ratio_phi_ante * c_cros_ante;
+    *factor_phi_ak_crnt = -(c_cros_ante + c_cros_acrs * 2.0)- ratio_phi_ante * c_self_ante - ratio_phi_post * (c_self_post + c_cros_post);
+    *factor_phi_ak_post = c_cros_ante + ratio_phi_post * (c_self_crnt + c_cros_post);
+    *factor_phi_al_ante = -c_self_crnt;
+    *factor_phi_al_crnt = c_cros_ante + ratio_phi_post * c_cros_post;
+    *factor_phi_al_post = -ratio_phi_post * c_self_crnt;
+
+    /* Contribution to energy  - see formula in file "restcbt.h"*/
+    *v = k_torsion * 0.5 * delta_cosine * delta_cosine / sine_phi_sq;
+}
+
+
+
+/* Compute factors for CBT potential
+ * For explanations on formula used see file "restcbt.h" */
+
+void compute_factors_cbtdihs(int type,  const t_iparams forceparams[],
+                             rvec delta_ante, rvec delta_crnt, rvec delta_post,
+                             rvec f_phi_ai, rvec f_phi_aj, rvec f_phi_ak, rvec f_phi_al,
+                             rvec f_theta_ante_ai, rvec f_theta_ante_aj, rvec f_theta_ante_ak,
+                             rvec f_theta_post_aj, rvec f_theta_post_ak, rvec f_theta_post_al,
+                             real * v)
+{
+    int  j, d;
+    real torsion_coef[NR_CBTDIHS];
+    real c_self_ante, c_self_crnt, c_self_post;
+    real c_cros_ante, c_cros_acrs, c_cros_post;
+    real c_prod, d_ante,  d_post;
+    real norm_phi, norm_theta_ante, norm_theta_post;
+    real cosine_phi, cosine_theta_ante, cosine_theta_post;
+    real sine_theta_ante_sq, sine_theta_post_sq;
+    real sine_theta_ante, sine_theta_post;
+    real prefactor_phi;
+    real ratio_phi_ante, ratio_phi_post;
+    real r1, r2;
+    real factor_phi_ai_ante, factor_phi_ai_crnt, factor_phi_ai_post;
+    real factor_phi_aj_ante, factor_phi_aj_crnt, factor_phi_aj_post;
+    real factor_phi_ak_ante, factor_phi_ak_crnt, factor_phi_ak_post;
+    real factor_phi_al_ante, factor_phi_al_crnt, factor_phi_al_post;
+    real prefactor_theta_ante, ratio_theta_ante_ante, ratio_theta_ante_crnt;
+    real prefactor_theta_post, ratio_theta_post_crnt, ratio_theta_post_post;
+
+    /* The formula for combined bending-torsion potential (see file "restcbt.h") contains
+     * in its expression not only the dihedral angle \f[\phi\f] but also \f[\theta_{i-1}\f]
+     * (theta_ante bellow) and \f[\theta_{i}\f] (theta_post bellow)--- the adjacent bending
+     * angles. The forces for the particles ai, aj, ak, al have components coming from the
+     * derivatives of the potential with respect to all three angles.
+     * This function is organised in 4 parts
+     * PART 1 - Computes force factors common to all the derivatives for the four particles
+     * PART 2 - Computes the force components due to the derivatives of dihedral angle Phi
+     * PART 3 - Computes the force components due to the derivatives of bending angle Theta_Ante
+     * PART 4 - Computes the force components due to the derivatives of bending angle Theta_Post
+     * Bellow we will respct thuis structure */
+
+
+    /* PART 1 - COMPUTES FORCE FACTORS COMMON TO ALL DERIVATIVES FOR THE FOUR PARTICLES */
+
+
+    for (j = 0; (j < NR_CBTDIHS); j++)
+    {
+        torsion_coef[j]  = forceparams[type].cbtdihs.cbtcA[j];
+    }
+
+    /* Computation of the cosine of the dihedral angle. The scalar ("dot") product  method
+     * is used. c_*_* cummulate the scalar products of the differences of particles
+     * positions while c_prod, d_ante and d_post are differences of products of scalar
+     * terms that are parts of the derivatives of forces */
+
+    c_self_ante = iprod(delta_ante, delta_ante);
+    c_self_crnt = iprod(delta_crnt, delta_crnt);
+    c_self_post = iprod(delta_post, delta_post);
+    c_cros_ante = iprod(delta_ante, delta_crnt);
+    c_cros_acrs = iprod(delta_ante, delta_post);
+    c_cros_post = iprod(delta_crnt, delta_post);
+    c_prod      = c_cros_ante * c_cros_post - c_self_crnt * c_cros_acrs;
+    d_ante      = c_self_ante * c_self_crnt - c_cros_ante * c_cros_ante;
+    d_post      = c_self_post * c_self_crnt - c_cros_post * c_cros_post;
+
+    /*  When three consecutive beads align, we obtain values close to zero.
+       Here we avoid small values to prevent round-off errors. */
+    if (d_ante < GMX_REAL_EPS)
+    {
+        d_ante = GMX_REAL_EPS;
+    }
+    if (d_post < GMX_REAL_EPS)
+    {
+        d_post = GMX_REAL_EPS;
+    }
+
+    /* Computations of cosines */
+    norm_phi           = gmx_invsqrt(d_ante * d_post);
+    norm_theta_ante    = gmx_invsqrt(c_self_ante * c_self_crnt);
+    norm_theta_post    = gmx_invsqrt(c_self_crnt * c_self_post);
+    cosine_phi         = c_prod * norm_phi;
+    cosine_theta_ante  = c_cros_ante * norm_theta_ante;
+    cosine_theta_post  = c_cros_post * norm_theta_post;
+    sine_theta_ante_sq = 1 - cosine_theta_ante * cosine_theta_ante;
+    sine_theta_post_sq = 1 - cosine_theta_post * cosine_theta_post;
+
+    /* It is possible that cosine_theta is slightly bigger than 1.0 due to round-off errors. */
+    if (sine_theta_ante_sq < 0.0)
+    {
+        sine_theta_ante_sq = 0.0;
+    }
+    if (sine_theta_post_sq < 0.0)
+    {
+        sine_theta_post_sq = 0.0;
+    }
+
+    sine_theta_ante = sqrt(sine_theta_ante_sq);
+    sine_theta_post = sqrt(sine_theta_post_sq);
+
+    /* PART 2 - COMPUTES FORCE COMPONENTS DUE TO DERIVATIVES TO DIHEDRAL ANGLE PHI */
+
+    /*      Computation of ratios */
+    ratio_phi_ante = c_prod / d_ante;
+    ratio_phi_post = c_prod / d_post;
+
+    /*       Computation of the prefactor */
+    /*      Computing 2nd power */
+    r1 = cosine_phi;
+
+    prefactor_phi = -torsion_coef[0] * norm_phi * (torsion_coef[2] + torsion_coef[3] * 2.0 * cosine_phi + torsion_coef[4] * 3.0 * (r1 * r1) + 4*torsion_coef[5]*r1*r1*r1) *
+        sine_theta_ante_sq * sine_theta_ante * sine_theta_post_sq * sine_theta_post;
+
+    /* Computation of factors (important for gaining speed). Factors factor_phi_*  are coming from the
+     * derivatives of the torsion angle (phi) with respect to the beads ai, aj, al, ak,
+     * (four) coordinates and they are multiplied in the force computations with the
+     * differences of the particles positions stored in parameters delta_ante,
+     * delta_crnt, delta_post. For formulas see file "restcbt.h" */
+
+    factor_phi_ai_ante = ratio_phi_ante * c_self_crnt;
+    factor_phi_ai_crnt = -c_cros_post - ratio_phi_ante * c_cros_ante;
+    factor_phi_ai_post = c_self_crnt;
+    factor_phi_aj_ante = -c_cros_post - ratio_phi_ante * (c_self_crnt + c_cros_ante);
+    factor_phi_aj_crnt = c_cros_post + c_cros_acrs * 2.0 + ratio_phi_ante * (c_self_ante + c_cros_ante) +  ratio_phi_post * c_self_post;
+    factor_phi_aj_post = -(c_cros_ante + c_self_crnt) - ratio_phi_post * c_cros_post;
+    factor_phi_ak_ante = c_cros_post + c_self_crnt + ratio_phi_ante * c_cros_ante;
+    factor_phi_ak_crnt = -(c_cros_ante + c_cros_acrs * 2.0) - ratio_phi_ante * c_self_ante - ratio_phi_post * (c_self_post + c_cros_post);
+    factor_phi_ak_post = c_cros_ante + ratio_phi_post * (c_self_crnt + c_cros_post);
+    factor_phi_al_ante = -c_self_crnt;
+    factor_phi_al_crnt = c_cros_ante + ratio_phi_post * c_cros_post;
+    factor_phi_al_post = -ratio_phi_post * c_self_crnt;
+
+    /* Computation of forces due to the derivatives of dihedral angle phi*/
+    for (d = 0; d < DIM; d++)
+    {
+        f_phi_ai[d] = prefactor_phi * (factor_phi_ai_ante * delta_ante[d] + factor_phi_ai_crnt * delta_crnt[d] + factor_phi_ai_post * delta_post[d]);
+        f_phi_aj[d] = prefactor_phi * (factor_phi_aj_ante * delta_ante[d] + factor_phi_aj_crnt * delta_crnt[d] + factor_phi_aj_post * delta_post[d]);
+        f_phi_ak[d] = prefactor_phi * (factor_phi_ak_ante * delta_ante[d] + factor_phi_ak_crnt * delta_crnt[d] + factor_phi_ak_post * delta_post[d]);
+        f_phi_al[d] = prefactor_phi * (factor_phi_al_ante * delta_ante[d] + factor_phi_al_crnt * delta_crnt[d] + factor_phi_al_post * delta_post[d]);
+    }
+
+    /* PART 3 - COMPUTES THE FORCE COMPONENTS DUE TO THE DERIVATIVES OF BENDING ANGLE THETHA_ANTHE */
+    /*      Computation of ratios */
+    ratio_theta_ante_ante = c_cros_ante / c_self_ante;
+    ratio_theta_ante_crnt = c_cros_ante / c_self_crnt;
+
+    /*      Computation of the prefactor */
+    /*      Computing 2nd power */
+    r1 = cosine_phi;
+    /*      Computing 3rd power */
+    r2 = cosine_phi;
+
+    prefactor_theta_ante = -torsion_coef[0] * norm_theta_ante * ( torsion_coef[1] + torsion_coef[2] * cosine_phi + torsion_coef[3] * (r1 * r1) +
+                                                                  torsion_coef[4] * (r2 * (r2 * r2))+ torsion_coef[5] * (r2 * (r2 * (r2 * r2)))) * (-3.0) * cosine_theta_ante * sine_theta_ante * sine_theta_post_sq * sine_theta_post;
+
+
+    /*      Computation of forces due to the derivatives of bending angle theta_ante */
+    for (d = 0; d < DIM; d++)
+    {
+        f_theta_ante_ai[d] = prefactor_theta_ante * (ratio_theta_ante_ante * delta_ante[d] - delta_crnt[d]);
+        f_theta_ante_aj[d] = prefactor_theta_ante * ((ratio_theta_ante_crnt + 1.0) * delta_crnt[d] - (ratio_theta_ante_ante + 1.0) * delta_ante[d]);
+        f_theta_ante_ak[d] = prefactor_theta_ante * (delta_ante[d] - ratio_theta_ante_crnt * delta_crnt[d]);
+    }
+
+    /* PART 4 - COMPUTES THE FORCE COMPONENTS DUE TO THE DERIVATIVES OF THE BENDING ANGLE THETA_POST */
+
+    /*      Computation of ratios */
+    ratio_theta_post_crnt = c_cros_post / c_self_crnt;
+    ratio_theta_post_post = c_cros_post / c_self_post;
+
+    /*     Computation of the prefactor */
+    /*      Computing 2nd power */
+    r1 = cosine_phi;
+    /*      Computing 3rd power */
+    r2 = cosine_phi;
+
+    prefactor_theta_post = -torsion_coef[0] * norm_theta_post * (torsion_coef[1] + torsion_coef[2] * cosine_phi + torsion_coef[3] * (r1 * r1) +
+                                                                 torsion_coef[4] * (r2 * (r2 * r2)) + torsion_coef[5] * (r2 * (r2 * (r2 * r2)))) * sine_theta_ante_sq * sine_theta_ante * (-3.0) * cosine_theta_post * sine_theta_post;
+
+
+    /*      Computation of forces due to the derivatives of bending angle Theta_Post */
+    for (d = 0; d < DIM; d++)
+    {
+        f_theta_post_aj[d] = prefactor_theta_post * (ratio_theta_post_crnt * delta_crnt[d] - delta_post[d]);
+        f_theta_post_ak[d] = prefactor_theta_post * ((ratio_theta_post_post + 1.0) * delta_post[d] - (ratio_theta_post_crnt + 1.0) * delta_crnt[d]);
+        f_theta_post_al[d] = prefactor_theta_post * (delta_crnt[d] - ratio_theta_post_post * delta_post[d]);
+    }
+    r1 = cosine_phi;
+    r2 = cosine_phi;
+
+    /* Contribution to energy - for formula see file "restcbt.h" */
+    *v = torsion_coef[0] * (torsion_coef[1] + torsion_coef[2] * cosine_phi + torsion_coef[3] * (r1 * r1) +
+                            torsion_coef[4] * (r2 * (r2 * r2)) + torsion_coef[5] * (r2 * (r2 * (r2 * r2)))) * sine_theta_ante_sq *
+        sine_theta_ante * sine_theta_post_sq * sine_theta_post;
+
+
+}

diff --git a/src/gromacs/gmxlib/restcbt.h b/src/gromacs/gmxlib/restcbt.h
new file mode 100644 (file)
index 0000000..fb24b75
--- /dev/null
+++ b/src/gromacs/gmxlib/restcbt.h
@@ -0,0 +1,185 @@
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+
+
+/*! \libinternal \file
+ *
+ *
+ * \brief
+ * This file contains function declarations necessary
+   for computations of forces due to restricted angle, restricted dihedral and
+   combined bending-torsion potentials.
+
+ *
+ * \author Nicolae Goga
+ *
+ * \inlibraryapi
+ */
+
+#ifndef _restcbt_h
+#define _restcbt_h
+
+
+#ifdef __cplusplus
+extern "C" {
+#endif
+
+
+/*! \brief This function computes factors needed for restricted angle potentials.
+ *
+ * The restricted angle potential is used in coarse-grained simulations to avoid singularities
+ * when three particles align and the dihedral angle and dihedral potential cannot be calculated.
+ * This potential is calculated using the formula:
+ * \f[V_{\rm ReB}(\theta_i) = \frac{1}{2} k_{\theta} \frac{(\cos\theta_i - \cos\theta_0)^2}{\sin^2\theta_i}\f]
+ * (see section "Restricted Bending Potential" from the manual).
+ * The derivative of the restricted angle potential is calculated as:
+ * \f[\frac{\partial V_{\rm ReB}(\theta_i)} {\partial \vec r_{k}} = \frac{dV_{\rm ReB}(\theta_i)}{dcos\theta_i} \frac{\partial cos\theta_i}{\partial \vec r_{k}}\f]
+ * where all the derivatives of the bending angle with respect to Cartesian coordinates are calculated as in Allen & Tildesley (pp. 330-332)
+ *
+ *  \param[in]  type           type of force parameters
+ *  \param[in]  forceparams    array of parameters for force computations
+ *  \param[in]  delta_ante     distance between the first two particles
+ *  \param[in]  delta_post     distance between the last two particles
+ *  \param[out] prefactor      common term that comes in front of each force
+ *  \param[out] ratio_ante     ratio of scalar products of delta_ante with delta_post
+                              and delta_ante with delta_ante
+ *  \param[out] ratio_post    ratio of scalar products of delta_ante with delta_post
+                              and delta_post with delta_ante
+ *  \param[out] v              contribution to energy   (see formula above)
+ */
+
+
+void compute_factors_restangles(int type, const t_iparams forceparams[],
+                                rvec delta_ante,  rvec delta_post,
+                                real *prefactor, real *ratio_ante, real *ratio_post, real *v);
+
+
+/*! \brief Compute factors for restricted dihedral potentials.
+ *
+ * The restricted dihedral potential is the equivalent of the restricted bending potential
+ * for the dihedral angle. It imposes the dihedral angle to have only one equilibrium value.
+ * This potential is calculated using the formula:
+ * \f[V_{\rm ReT}(\phi_i) = \frac{1}{2} k_{\phi} \frac{(\cos\phi_i - \cos\phi_0)^2}{\sin^2\phi_i}\f]
+ * (see section "Proper dihedrals: Restricted torsion potential" from the manual).
+ * The derivative of the restricted dihedral potential is calculated as:
+ * \f[\frac{\partial V_{\rm ReT}(\phi_i)} {\partial \vec r_{k}} = \frac{dV_{\rm ReT}(\phi_i)}{dcos\phi_i} \frac{\partial cos\phi_i}{\partial \vec r_{k}}\f]
+ * where all the derivatives of the dihedral angle with respect to Cartesian coordinates
+ * are calculated as in Allen & Tildesley (pp. 330-332). Factors factor_phi_*  are coming from the
+ * derivatives of the torsion angle (phi) with respect to the beads ai, aj, ak, al, (four) coordinates
+ * and they are multiplied in the force computations with the particle distance
+ * stored in parameters delta_ante, delta_crnt, delta_post.
+ *
+ *  \param[in]  type                             type of force parameters
+ *  \param[in]  forceparams                      array of parameters for force computations
+ *  \param[in]  delta_ante                       distance between the first two particles
+ *  \param[in]  delta_crnt                       distance between the middle pair of particles
+ *  \param[in]  delta_post                       distance between the last two particles
+ *  \param[out] factor_phi_ai_ante               force factor for particle ai multiplied with delta_ante
+ *  \param[out] factor_phi_ai_crnt               force factor for particle ai multiplied with delta_crnt
+ *  \param[out] factor_phi_ai_post               force factor for particle ai multiplied with delta_post
+ *  \param[out] factor_phi_aj_ante               force factor for particle aj multiplied with delta_ante
+ *  \param[out] factor_phi_aj_crnt               force factor for particle aj multiplied with delta_crnt
+ *  \param[out] factor_phi_aj_post               force factor for particle aj multiplied with delta_post
+ *  \param[out] factor_phi_ak_ante               force factor for particle ak multiplied with delta_ante
+ *  \param[out] factor_phi_ak_crnt               force factor for particle ak multiplied with delta_crnt
+ *  \param[out] factor_phi_ak_post               force factor for particle ak multiplied with delta_post
+ *  \param[out] factor_phi_al_ante               force factor for particle al multiplied with delta_ante
+ *  \param[out] factor_phi_al_crnt               force factor for particle al multiplied with delta_crnt
+ *  \param[out] factor_phi_al_post               force factor for particle al multiplied with delta_post
+ *  \param[out] prefactor_phi                    multiplication constant of the torsion force
+ *  \param[out] v                                contribution to energy  (see formula above)
+ */
+
+void compute_factors_restrdihs(int type,  const t_iparams forceparams[],
+                               rvec delta_ante, rvec delta_crnt, rvec delta_post,
+                               real *factor_phi_ai_ante, real *factor_phi_ai_crnt, real *factor_phi_ai_post,
+                               real *factor_phi_aj_ante, real *factor_phi_aj_crnt, real *factor_phi_aj_post,
+                               real *factor_phi_ak_ante, real *factor_phi_ak_crnt, real *factor_phi_ak_post,
+                               real *factor_phi_al_ante, real *factor_phi_al_crnt, real *factor_phi_al_post,
+                               real *prefactor_phi, real *v);
+
+/*! \brief Compute factors for combined bending-torsion (CBT) potentials.
+ *
+ * The combined bending-torsion potential goes to zero in a very smooth manner, eliminating the numerical
+ * instabilities, when three coarse-grained particles align and the dihedral angle and standard
+ * dihedral potentials cannot be calculated. The CBT potential is calculated using the formula:
+ * \f[V_{\rm CBT}(\theta_{i-1}, \theta_i, \phi_i) = k_{\phi} \sin^3\theta_{i-1} \sin^3\theta_{i}
+ * \sum_{n=0}^4 { a_n \cos^n\phi_i}\f] (see section "Proper dihedrals: Combined bending-torsion potential" from the manual).
+ * It contains in its expression not only the dihedral angle \f$\phi\f$
+ * but also \f$\theta_{i-1}\f$ (denoted as theta_ante below) and \f$\theta_{i}\f$ (denoted as theta_post below)
+ * --- the adjacent bending angles. The derivative of the CBT potential is calculated as:
+ * \f[\frac{\partial V_{\rm CBT}(\theta_{i-1},\theta_i,\phi_i)} {\partial \vec r_{l}} =  \frac{\partial V_
+ * {\rm CBT}}{\partial \theta_{i-1}} \frac{\partial \theta_{i-1}}{\partial \vec r_{l}} +
+ * \frac{\partial V_{\rm CBT}}{\partial \phi_{i    }} \frac{\partial \phi_{i    }}{\partial \vec r_{l}}\f]
+ * where all the derivatives of the angles with respect to Cartesian coordinates are calculated as
+ * in Allen & Tildesley (pp. 330-332). Factors f_phi_* come from  the derivatives of the torsion angle
+ * with respect to the beads ai, aj, ak, al (four) coordinates; f_theta_ante_* come from the derivatives of
+ * the bending angle theta_ante (theta_{i-1} in formula above) with respect to the beads ai, aj, ak (three
+ * particles) coordinates and f_theta_post_* come from the derivatives of  the bending angle theta_post
+ * (theta_{i} in formula above) with respect to the beads aj, ak, al (three particles) coordinates.
+ *
+ *  \param[in]  type                             type of force parameters
+ *  \param[in]  forceparams                      array of parameters for force computations
+ *  \param[in]  delta_ante                       distance between the first two particles
+ *  \param[in]  delta_crnt                       distance between the middle pair of particles
+ *  \param[in]  delta_post                       distance between the last two particles
+ *  \param[out]  f_phi_ai                        force for particle ai due to derivative in phi angle
+ *  \param[out]  f_phi_aj                        force for particle aj due to derivative in phi angle
+ *  \param[out]  f_phi_ak                        force for particle ak due to derivative in phi angle
+ *  \param[out]  f_phi_al                        force for particle al due to derivative in phi angle
+ *  \param[out]  f_theta_ante_ai                 force for particle ai due to derivative in theta_ante angle
+ *  \param[out]  f_theta_ante_aj                 force for particle aj due to derivative in theta_ante angle
+ *  \param[out]  f_theta_ante_ak                 force for particle ak due to derivative in theta_ante angle
+ *  \param[out]  f_theta_post_aj                 force for particle aj due to derivative in theta_post angle
+ *  \param[out]  f_theta_post_ak                 force for particle ak due to derivative in theta_post angle
+ *  \param[out]  f_theta_post_al                 force for particle al due to derivative in theta_psot angle
+ *  \param[out] v                                contribution to energy (see formula above)
+ */
+
+void compute_factors_cbtdihs(int type,  const t_iparams forceparams[],
+                             rvec delta_ante, rvec delta_crnt, rvec delta_post,
+                             rvec f_phi_ai, rvec f_phi_aj, rvec f_phi_ak, rvec f_phi_al,
+                             rvec f_theta_ante_ai, rvec f_theta_ante_aj, rvec f_theta_ante_ak,
+                             rvec f_theta_post_aj, rvec f_theta_post_ak, rvec f_theta_post_al,
+                             real * v);
+
+
+#ifdef __cplusplus
+}
+#endif
+
+#endif  /* _restcbt_h */

diff --git a/src/gromacs/gmxlib/topsort.c b/src/gromacs/gmxlib/topsort.c
index cf247c7a691f68fe7995664397449097b19a2ef7..c51ce064b5bdf0ab1be8e3adcf866b8ad397a5fc 100644 (file)
--- a/src/gromacs/gmxlib/topsort.c
+++ b/src/gromacs/gmxlib/topsort.c
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2008, The GROMACS development team.
- * Copyright (c) 2013, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -128,6 +128,12 @@ static gmx_bool ip_pert(int ftype, const t_iparams *ip)
         case F_CMAP:
             bPert = FALSE;
             break;
+        case F_RESTRANGLES:
+        case F_RESTRDIHS:
+        case F_CBTDIHS:
+            bPert = FALSE;
+            gmx_fatal(FARGS, "Function type %s does not support currentely free energy calculations",
+                      interaction_function[ftype].longname);
         default:
             bPert = FALSE;
             gmx_fatal(FARGS, "Function type %s not implemented in ip_pert",

diff --git a/src/gromacs/gmxlib/txtdump.c b/src/gromacs/gmxlib/txtdump.c
index c3214304416f9b6db27c86898e39cd82cfa8425c..a4460a0922fcae866663de7d7706c301fe131e40 100644 (file)
--- a/src/gromacs/gmxlib/txtdump.c
+++ b/src/gromacs/gmxlib/txtdump.c
@@ -1310,6 +1310,21 @@ void pr_iparams(FILE *fp, t_functype ftype, t_iparams *iparams)
         case F_CMAP:
             fprintf(fp, "cmapA=%1d, cmapB=%1d\n", iparams->cmap.cmapA, iparams->cmap.cmapB);
             break;
+        case  F_RESTRANGLES:
+            pr_harm(fp, iparams, "ktheta", "costheta0");
+            break;
+        case  F_RESTRDIHS:
+            fprintf(fp, "phiA=%15.8e, cpA=%15.8e",
+                    iparams->pdihs.phiA, iparams->pdihs.cpA);
+            break;
+        case  F_CBTDIHS:
+            fprintf(fp, "kphi=%15.8e", iparams->cbtdihs.cbtcA[0]);
+            for (i = 1; i < NR_CBTDIHS; i++)
+            {
+                fprintf(fp, ", cbtcA[%d]=%15.8e", i-1, iparams->cbtdihs.cbtcA[i]);
+            }
+            fprintf(fp, "\n");
+            break;
         default:
             gmx_fatal(FARGS, "unknown function type %d (%s) in %s line %d",
                       ftype, interaction_function[ftype].name, __FILE__, __LINE__);

diff --git a/src/gromacs/gmxpreprocess/convparm.c b/src/gromacs/gmxpreprocess/convparm.c
index d23262b853bf3af4b1897d0a28a6acbf954f8949..a469a4f2275285e3cd54fffa69871a8e34176bd7 100644 (file)
--- a/src/gromacs/gmxpreprocess/convparm.c
+++ b/src/gromacs/gmxpreprocess/convparm.c
@@ -218,6 +218,10 @@ assign_param(t_functype ftype, t_iparams *newparam,
             newparam->harmonic.rB  = old[2];
             newparam->harmonic.krB = old[3];
             break;
+        case F_RESTRANGLES:
+            newparam->harmonic.rA  = old[0];
+            newparam->harmonic.krA = old[1];
+            break;
         case F_MORSE:
             newparam->morse.b0A    = old[0];
             newparam->morse.cbA    = old[1];
@@ -307,6 +311,10 @@ assign_param(t_functype ftype, t_iparams *newparam,
 
             newparam->pdihs.mult = round_check(old[2], -99, ftype, "multiplicity");
 
+            break;
+        case F_RESTRDIHS:
+            newparam->pdihs.phiA = old[0];
+            newparam->pdihs.cpA  = old[1];
             break;
         case F_POSRES:
             newparam->posres.fcA[XX]   = old[0];
@@ -367,6 +375,12 @@ assign_param(t_functype ftype, t_iparams *newparam,
                 newparam->rbdihs.rbcB[i] = old[NR_RBDIHS+i];
             }
             break;
+        case F_CBTDIHS:
+            for (i = 0; (i < NR_CBTDIHS); i++)
+            {
+                newparam->cbtdihs.cbtcA[i] = old[i];
+            }
+            break;
         case F_FOURDIHS:
             /* Read the dihedral parameters to temporary arrays,
              * and convert them to the computationally faster

diff --git a/src/gromacs/gmxpreprocess/topdirs.c b/src/gromacs/gmxpreprocess/topdirs.c
index 0cb9bbe5e5b8eda9e14e48fe766ae1276baf989c..8742bc5b8b9f6bf1427416b4db0068dc37c0c192 100644 (file)
--- a/src/gromacs/gmxpreprocess/topdirs.c
+++ b/src/gromacs/gmxpreprocess/topdirs.c
@@ -144,6 +144,8 @@ int ifunc_index(directive d, int type)
                     return F_TABANGLES;
                 case 9:
                     return F_LINEAR_ANGLES;
+                case 10:
+                    return F_RESTRANGLES;
                 default:
                     gmx_fatal(FARGS, "Invalid angle type %d", type);
                     break;
@@ -184,6 +186,10 @@ int ifunc_index(directive d, int type)
                     return F_TABDIHS;
                 case 9:
                     return F_PDIHS; /* proper dihedrals where we allow multiple terms over single bond */
+                case 10:
+                    return F_RESTRDIHS;
+                case 11:
+                    return F_CBTDIHS;
                 default:
                     gmx_fatal(FARGS, "Invalid dihedral type %d", type);
             }

diff --git a/src/gromacs/legacyheaders/bondf.h b/src/gromacs/legacyheaders/bondf.h
index e10df8c244ff7039ec4196a717e1039faf17e707..793aefe5972c6243152230edcb147f90286aa5ae 100644 (file)
--- a/src/gromacs/legacyheaders/bondf.h
+++ b/src/gromacs/legacyheaders/bondf.h
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -151,7 +151,9 @@ void make_dp_periodic(real *dp);
  *************************************************************************/
 t_ifunc bonds, g96bonds, morse_bonds, cubic_bonds, FENE_bonds, restraint_bonds;
 t_ifunc angles, g96angles, cross_bond_bond, cross_bond_angle, urey_bradley, quartic_angles, linear_angles;
+t_ifunc restrangles;
 t_ifunc pdihs, idihs, rbdihs;
+t_ifunc restrdihs, cbtdihs;
 t_ifunc tab_bonds, tab_angles, tab_dihs;
 t_ifunc polarize, anharm_polarize, water_pol, thole_pol, angres, angresz, dihres, unimplemented;
 

diff --git a/src/gromacs/legacyheaders/types/idef.h b/src/gromacs/legacyheaders/types/idef.h
index 3cf75bac3ac32aa412a77c8b7ea092ec22c289b2..51fa605399246d6d2fab1e5ecee234c7102ecb77 100644 (file)
--- a/src/gromacs/legacyheaders/types/idef.h
+++ b/src/gromacs/legacyheaders/types/idef.h
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -50,6 +50,7 @@ extern "C" {
 #define MAXATOMLIST 6
 #define MAXFORCEPARAM   12
 #define NR_RBDIHS   6
+#define NR_CBTDIHS   6
 #define NR_FOURDIHS     4
 
 typedef atom_id t_iatom;
@@ -69,6 +70,7 @@ enum {
     F_RESTRBONDS,
     F_ANGLES,
     F_G96ANGLES,
+    F_RESTRANGLES,
     F_LINEAR_ANGLES,
     F_CROSS_BOND_BONDS,
     F_CROSS_BOND_ANGLES,
@@ -77,6 +79,8 @@ enum {
     F_TABANGLES,
     F_PDIHS,
     F_RBDIHS,
+    F_RESTRDIHS,
+    F_CBTDIHS,
     F_FOURDIHS,
     F_IDIHS,
     F_PIDIHS,
@@ -247,6 +251,9 @@ typedef union
     struct {
         real rbcA[NR_RBDIHS], rbcB[NR_RBDIHS];
     } rbdihs;
+    struct {
+        real cbtcA[NR_CBTDIHS], cbtcB[NR_CBTDIHS];
+    } cbtdihs;
     struct {
         real a, b, c, d, e, f;
     } vsite;