src/gmxlib/debugb.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
  24  * be called official GROMACS. Details are found in the README & COPYING
  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * GROningen Mixture of Alchemy and Childrens' Stories
  34  */
  35 #ifndef DEBUG
  36 #define DEBUG_BOND(log,x,ai,aj,dx,dr2,dr,bondparams,delta_r,vbond,fbond,fij)
  37 #define DEBUG_ANGLE_UPD(log,f_i,f_j,f_k)
  38 #define DEBUG_ANGLES(log,x,ai,aj,ak,theta,bondparams,dtheta,fijk,va)
  39 #define DEBUG_ANGLE4S(log,x,ai,aj,ak,theta,bondparams,dth1,dth2,dth12,fijk,va)
  40 #define DEBUG_DIH_ANGLE(log,xi,xj,xk,xl,r_ij,r_kj,r_kl,m,n,cos_phi,phi,ipr, \
  41                         sign)
  42 #define DEBUG_DIH_FUP(log,i,j,k,l,ddphi,ipr,p,q,r_ij,r_kj,r_kl,m,n,f_i,f_j, \
  43                       f_k,f_l,uvec,vvec,svec)
  44 #define DEBUG_PDIHS(log,ai,aj,ak,al,x,r_ij,r_kj,r_kl,m,n,ph0,cp,mult,mdphi, \
  45                     ddphi,vpd)
  46 #define DEBUG_IDIHS(log,ai,aj,ak,al,x,ph0,cp,dphi,ddphi,vid)
  47 #define DEBUG_RBDIHS(log,rbc,ddphi,v)
  48 #define DEBUG_POSRES(log,ai,x,pos0,fc,dx,dr2,fi,v)
  49 #else
  50 #define vlist(v)        (v)[0],(v)[1],(v)[2]
  51 #define ivlist(i,v)     i,(v)[i][0],(v)[i][1],(v)[i][2]
  52 #define VECFMT(v)       #v"=(%e,%e,%e) "
  53 #define IVECFMT(i,v)    #i"=%d (%e,%e,%e) "
  54 #define INTFMT(i)       #i"=%d "
  55 #define REALFMT(r)      #r"=%e "
  56 #define EOLNFMT         "\n",
  57
  58 #define DEBUG_BOND(log,x,ai,aj,dx,dr2,dr,bondparams,delta_r,vbond,fbond,fij) \
  59   fprintf(log,"bonds: " \
  60           IVECFMT(ai,x) \
  61           IVECFMT(aj,x) \
  62           VECFMT (dx) \
  63           REALFMT(dr2) \
  64           REALFMT(dr) \
  65           REALFMT(b0) \
  66           REALFMT(cb) \
  67           REALFMT(delta_r) \
  68           REALFMT(vbond) \
  69           REALFMT(fbond) \
  70           VECFMT (fij) \
  71           EOLNFMT \
  72           ivlist(i,x),ivlist(aj,x), \
  73           vlist(dx),dr2,dr,bondparams->bonds.b0,bondparams->bonds.cb, \
  74           delta_r,vbond,fbond,vlist(fij))
  75 #define DEBUG_ANGLE_UPD(log,f_i,f_j,f_k) \
  76   fprintf(log,"do_fang_upd: " \
  77           VECFMT (f_i) \
  78           VECFMT (f_j) \
  79           VECFMT (f_k) \
  80           EOLNFMT \
  81           vlist(f_i),vlist(f_j),vlist(f_k))
  82 #define DEBUG_ANGLES(log,x,ai,aj,ak,theta,bondparams,dtheta,fijk,va) \
  83   fprintf(log,"angles: " \
  84           IVECFMT(ai,x) \
  85           IVECFMT(aj,x) \
  86           IVECFMT(ak,x) \
  87           REALFMT(theta) \
  88           REALFMT(th0) \
  89           REALFMT(ct) \
  90           REALFMT(theta) \
  91           REALFMT(fijk) \
  92           REALFMT(va) \
  93           EOLNFMT \
  94           ivlist(ai,x),ivlist(aj,x),ivlist(ak,x),theta, \
  95           bondparams->angles.th0,bondparams->angles.ct,dtheta,fijk,va)
  96 #define DEBUG_ANGLE4S(log,x,ai,aj,ak,theta,bondparams,dth1,dth2,dth12,fijk,v) \
  97   fprintf(log,"angle4s: " \
  98           IVECFMT(ai,x) \
  99           IVECFMT(aj,x) \
 100           IVECFMT(ak,x) \
 101           REALFMT(theta) \
 102           REALFMT(th0) \
 103           REALFMT(ct) \
 104           REALFMT(dth1) \
 105           REALFMT(dth2) \
 106           REALFMT(dth12) \
 107           REALFMT(fijk) \
 108           REALFMT(va) \
 109           EOLNFMT \
 110           ai,vlist(x[ai]),aj,vlist(x[aj]),ak,vlist(x[ak]),theta, \
 111           bondparams->angles.th0,bondparams->angles.ct,dth1,dth2,dth12,fijk,va)
 112 #define DEBUG_DIH_ANGLE(log,xi,xj,xk,xl,r_ij,r_kj,r_kl,m,n,cos_phi,phi,ipr, \
 113                         sign) \
 114   fprintf(log,"dih_angle: " \
 115           VECFMT (xi) \
 116           VECFMT (xj) \
 117           VECFMT (xk) \
 118           VECFMT (xl) \
 119           VECFMT (r_ij) \
 120           VECFMT (r_kj) \
 121           VECFMT (r_kl) \
 122           VECFMT (m) \
 123           VECFMT (n) \
 124           REALFMT(cos_phi) \
 125           REALFMT(phi) \
 126           REALFMT(ipr) \
 127           EOLNFMT \
 128           vlist(xi),vlist(xj),vlist(xk),vlist(xl), \
 129           vlist(r_ij),vlist(r_kj),vlist(r_kl),vlist(m),vlist(n), \
 130           *(cos_phi),phi,ipr,*(sign))
 131 #define DEBUG_DIH_FUP(log,i,j,k,l,ddphi,ipr,p,q,r_ij,r_kj,r_kl,m,n,f_i,f_j, \
 132                       f_k,f_l,uvec,vvec,svec) \
 133   fprintf(log,"dih_fup: " \
 134           INTFMT (i) \
 135           INTFMT (j) \
 136           INTFMT (k) \
 137           INTFMT (l) \
 138           REALFMT(ddphi) \
 139           REALFMT(ipr) \
 140           REALFMT(p) \
 141           REALFMT(q) \
 142           VECFMT (r_ij) \
 143           VECFMT (r_kj) \
 144           VECFMT (r_kl) \
 145           VECFMT (m) \
 146           VECFMT (n) \
 147           VECFMT (f_i) \
 148           VECFMT (f_j) \
 149           VECFMT (f_k) \
 150           VECFMT (f_l) \
 151           VECFMT (uvec) \
 152           VECFMT (vvec) \
 153           VECFMT (svec) \
 154           EOLNFMT \
 155           i,j,k,l,ddphi,ipr,p,q,vlist(r_ij),vlist(r_kj),vlist(r_kl), \
 156           vlist(m),vlist(n), \
 157           vlist(f_i),vlist(f_j),vlist(f_k),vlist(f_l), \
 158           vlist(uvec),vlist(vvec),vlist(svec))
 159 #define DEBUG_PDIHS(log,ai,aj,ak,al,x,r_ij,r_kj,r_kl,m,n,ph0,cp,mult,mdphi, \
 160                     ddphi,vpd) \
 161   fprintf(log,"pdihs: " \
 162           IVECFMT(ai,x) \
 163           IVECFMT(aj,x) \
 164           IVECFMT(ak,x) \
 165           IVECFMT(al,x) \
 166           VECFMT(r_ij) \
 167           VECFMT(r_kj) \
 168           VECFMT(r_kl) \
 169           VECFMT(m) \
 170           VECFMT(n) \
 171           REALFMT(ph0) \
 172           REALFMT(cp) \
 173           INTFMT(mult) \
 174           REALFMT(mdphi) \
 175           REALFMT(ddphi) \
 176           REALFMT(vpd) \
 177           EOLNFMT \
 178           ivlist(ai,x),ivlist(aj,x),ivlist(ak,x),ivlist(al,x),vlist(r_ij), \
 179           vlist(r_kj),vlist(r_kl),vlist(m),vlist(n),ph0,cp,mult,mdphi,ddphi, \
 180           vpd)
 181 #define DEBUG_IDIHS(log,ai,aj,ak,al,x,ph0,cp,dphi,ddphi,vid) \
 182   fprintf(log,"idihs: " \
 183           IVECFMT(ai,x) \
 184           IVECFMT(aj,x) \
 185           IVECFMT(ak,x) \
 186           IVECFMT(al,x) \
 187           REALFMT(ph0) \
 188           REALFMT(cp) \
 189           REALFMT(dphi) \
 190           REALFMT(ddphi) \
 191           REALFMT(vid) \
 192           EOLNFMT \
 193           ivlist(ai,x),ivlist(aj,x),ivlist(ak,x),ivlist(al,x),ph0,cp,dphi, \
 194           ddphi,vid)
 195 #define DEBUG_RBDIHS(log,rbc,ddphi,v) \
 196   fprintf(log,"rbdihs: " \
 197           REALFMT(rbc0) \
 198           REALFMT(rbc1) \
 199           REALFMT(rbc2) \
 200           REALFMT(rbc3) \
 201           REALFMT(rbc4) \
 202           REALFMT(rbc5) \
 203           REALFMT(ddphi) \
 204           REALFMT(v) \
 205           EOLNFMT \
 206           (rbc)[0],(rbc)[1],(rbc)[2],(rbc)[3],(rbc)[4],(rbc)[5],ddphi,v)
 207 #define DEBUG_POSRES(log,ai,x,pos0,fc,dx,dr2,fi,v) \
 208   fprintf(log,"rbdihs: " \
 209           IVECFMT(ai,x) \
 210           VECFMT(pos0) \
 211           REALFMT(fc) \
 212           VECFMT(dx) \
 213           REALFMT(dr2) \
 214           VECFMT(fi) \
 215           REALFMT(v) \
 216           EOLNFMT \
 217           ivlist(ai,x),vlist(pos0),fc,vlist(dx),dr2,vlist(fi),v)
 218 #endif