void pr_iparams(FILE *fp,t_functype ftype,t_iparams *iparams)
{
int i;
real VA[4],VB[4],*rbcA,*rbcB;
switch (ftype) {
case F_ANGLES:
case F_G96ANGLES:
pr_harm(fp,iparams,"th","ct");
break;
case F_CROSS_BOND_BONDS:
fprintf(fp,"r1e=%15.8e, r2e=%15.8e, krr=%15.8e\n",
iparams->cross_bb.r1e,iparams->cross_bb.r2e,
iparams->cross_bb.krr);
break;
case F_CROSS_BOND_ANGLES:
fprintf(fp,"r1e=%15.8e, r1e=%15.8e, r3e=%15.8e, krt=%15.8e\n",
iparams->cross_ba.r1e,iparams->cross_ba.r2e,
iparams->cross_ba.r3e,iparams->cross_ba.krt);
break;
case F_LINEAR_ANGLES:
fprintf(fp,"klinA=%15.8e, aA=%15.8e, klinB=%15.8e, aB=%15.8e\n",
iparams->linangle.klinA,iparams->linangle.aA,
iparams->linangle.klinB,iparams->linangle.aB);
break;
case F_UREY_BRADLEY:
fprintf(fp,"theta=%15.8e, ktheta=%15.8e, r13=%15.8e, kUB=%15.8e\n",
iparams->u_b.theta,iparams->u_b.ktheta,iparams->u_b.r13,iparams->u_b.kUB);
break;
case F_QUARTIC_ANGLES:
fprintf(fp,"theta=%15.8e",iparams->qangle.theta);
for(i=0; i<5; i++)
fprintf(fp,", c%c=%15.8e",'0'+i,iparams->qangle.c[i]);
fprintf(fp,"\n");
break;
case F_BHAM:
fprintf(fp,"a=%15.8e, b=%15.8e, c=%15.8e\n",
iparams->bham.a,iparams->bham.b,iparams->bham.c);
break;
case F_BONDS:
case F_G96BONDS:
case F_HARMONIC:
pr_harm(fp,iparams,"b0","cb");
break;
case F_IDIHS:
pr_harm(fp,iparams,"xi","cx");
break;
case F_MORSE:
fprintf(fp,"b0=%15.8e, cb=%15.8e, beta=%15.8e\n",
iparams->morse.b0,iparams->morse.cb,iparams->morse.beta);
break;
case F_CUBICBONDS:
fprintf(fp,"b0=%15.8e, kb=%15.8e, kcub=%15.8e\n",
iparams->cubic.b0,iparams->cubic.kb,iparams->cubic.kcub);
break;
case F_CONNBONDS:
fprintf(fp,"\n");
break;
case F_FENEBONDS:
fprintf(fp,"bm=%15.8e, kb=%15.8e\n",iparams->fene.bm,iparams->fene.kb);
break;
case F_RESTRBONDS:
fprintf(fp,"lowA=%15.8e, up1A=%15.8e, up2A=%15.8e, kA=%15.8e, lowB=%15.8e, up1B=%15.8e, up2B=%15.8e, kB=%15.8e,\n",
iparams->restraint.lowA,iparams->restraint.up1A,
iparams->restraint.up2A,iparams->restraint.kA,
iparams->restraint.lowB,iparams->restraint.up1B,
iparams->restraint.up2B,iparams->restraint.kB);
break;
case F_TABBONDS:
case F_TABBONDSNC:
case F_TABANGLES:
case F_TABDIHS:
fprintf(fp,"tab=%d, kA=%15.8e, kB=%15.8e\n",
iparams->tab.table,iparams->tab.kA,iparams->tab.kB);
break;
case F_POLARIZATION:
fprintf(fp,"alpha=%15.8e\n",iparams->polarize.alpha);
break;
case F_ANHARM_POL:
fprintf(fp,"alpha=%15.8e drcut=%15.8e khyp=%15.8e\n",
iparams->anharm_polarize.alpha,
iparams->anharm_polarize.drcut,
iparams->anharm_polarize.khyp);
break;
case F_THOLE_POL:
fprintf(fp,"a=%15.8e, alpha1=%15.8e, alpha2=%15.8e, rfac=%15.8e\n",
iparams->thole.a,iparams->thole.alpha1,iparams->thole.alpha2,
iparams->thole.rfac);
break;
case F_WATER_POL:
fprintf(fp,"al_x=%15.8e, al_y=%15.8e, al_z=%15.8e, rOH=%9.6f, rHH=%9.6f, rOD=%9.6f\n",
iparams->wpol.al_x,iparams->wpol.al_y,iparams->wpol.al_z,
iparams->wpol.rOH,iparams->wpol.rHH,iparams->wpol.rOD);
break;
case F_LJ:
fprintf(fp,"c6=%15.8e, c12=%15.8e\n",iparams->lj.c6,iparams->lj.c12);
break;
case F_LJ14:
fprintf(fp,"c6A=%15.8e, c12A=%15.8e, c6B=%15.8e, c12B=%15.8e\n",
iparams->lj14.c6A,iparams->lj14.c12A,
iparams->lj14.c6B,iparams->lj14.c12B);
break;
case F_LJC14_Q:
fprintf(fp,"fqq=%15.8e, qi=%15.8e, qj=%15.8e, c6=%15.8e, c12=%15.8e\n",
iparams->ljc14.fqq,
iparams->ljc14.qi,iparams->ljc14.qj,
iparams->ljc14.c6,iparams->ljc14.c12);
break;
case F_LJC_PAIRS_NB:
fprintf(fp,"qi=%15.8e, qj=%15.8e, c6=%15.8e, c12=%15.8e\n",
iparams->ljcnb.qi,iparams->ljcnb.qj,
iparams->ljcnb.c6,iparams->ljcnb.c12);
break;
case F_PDIHS:
case F_PIDIHS:
case F_ANGRES:
case F_ANGRESZ:
fprintf(fp,"phiA=%15.8e, cpA=%15.8e, phiB=%15.8e, cpB=%15.8e, mult=%d\n",
iparams->pdihs.phiA,iparams->pdihs.cpA,
iparams->pdihs.phiB,iparams->pdihs.cpB,
iparams->pdihs.mult);
break;
case F_DISRES:
fprintf(fp,"label=%4d, type=%1d, low=%15.8e, up1=%15.8e, up2=%15.8e, fac=%15.8e)\n",
iparams->disres.label,iparams->disres.type,
iparams->disres.low,iparams->disres.up1,
iparams->disres.up2,iparams->disres.kfac);
break;
case F_ORIRES:
fprintf(fp,"ex=%4d, label=%d, power=%4d, c=%15.8e, obs=%15.8e, kfac=%15.8e)\n",
iparams->orires.ex,iparams->orires.label,iparams->orires.power,
iparams->orires.c,iparams->orires.obs,iparams->orires.kfac);
break;
case F_DIHRES:
fprintf(fp,"label=%d, power=%4d phi=%15.8e, dphi=%15.8e, kfac=%15.8e)\n",
iparams->dihres.label,iparams->dihres.power,
iparams->dihres.phi,iparams->dihres.dphi,iparams->dihres.kfac);
break;
case F_POSRES:
fprintf(fp,"pos0A=(%15.8e,%15.8e,%15.8e), fcA=(%15.8e,%15.8e,%15.8e), pos0B=(%15.8e,%15.8e,%15.8e), fcB=(%15.8e,%15.8e,%15.8e)\n",
iparams->posres.pos0A[XX],iparams->posres.pos0A[YY],
iparams->posres.pos0A[ZZ],iparams->posres.fcA[XX],
iparams->posres.fcA[YY],iparams->posres.fcA[ZZ],
iparams->posres.pos0B[XX],iparams->posres.pos0B[YY],
iparams->posres.pos0B[ZZ],iparams->posres.fcB[XX],
iparams->posres.fcB[YY],iparams->posres.fcB[ZZ]);
break;
case F_RBDIHS:
for (i=0; i<NR_RBDIHS; i++)
fprintf(fp,"%srbcA[%d]=%15.8e",i==0?"":", ",i,iparams->rbdihs.rbcA[i]);
fprintf(fp,"\n");
for (i=0; i<NR_RBDIHS; i++)
fprintf(fp,"%srbcB[%d]=%15.8e",i==0?"":", ",i,iparams->rbdihs.rbcB[i]);
fprintf(fp,"\n");
break;
case F_FOURDIHS:
/* Use the OPLS -> Ryckaert-Bellemans formula backwards to get the
* OPLS potential constants back.
*/
rbcA = iparams->rbdihs.rbcA;
rbcB = iparams->rbdihs.rbcB;
VA[3] = -0.25*rbcA[4];
VA[2] = -0.5*rbcA[3];
VA[1] = 4.0*VA[3]-rbcA[2];
VA[0] = 3.0*VA[2]-2.0*rbcA[1];
VB[3] = -0.25*rbcB[4];
VB[2] = -0.5*rbcB[3];
VB[1] = 4.0*VB[3]-rbcB[2];
VB[0] = 3.0*VB[2]-2.0*rbcB[1];
for (i=0; i<NR_FOURDIHS; i++)
fprintf(fp,"%sFourA[%d]=%15.8e",i==0?"":", ",i,VA[i]);
fprintf(fp,"\n");
for (i=0; i<NR_FOURDIHS; i++)
fprintf(fp,"%sFourB[%d]=%15.8e",i==0?"":", ",i,VB[i]);
fprintf(fp,"\n");
break;
case F_CONSTR:
case F_CONSTRNC:
fprintf(fp,"dA=%15.8e, dB=%15.8e\n",iparams->constr.dA,iparams->constr.dB);
break;
case F_SETTLE:
fprintf(fp,"doh=%15.8e, dhh=%15.8e\n",iparams->settle.doh,
iparams->settle.dhh);
break;
case F_VSITE2:
fprintf(fp,"a=%15.8e\n",iparams->vsite.a);
break;
case F_VSITE3:
case F_VSITE3FD:
case F_VSITE3FAD:
fprintf(fp,"a=%15.8e, b=%15.8e\n",iparams->vsite.a,iparams->vsite.b);
break;
case F_VSITE3OUT:
case F_VSITE4FD:
case F_VSITE4FDN:
fprintf(fp,"a=%15.8e, b=%15.8e, c=%15.8e\n",
iparams->vsite.a,iparams->vsite.b,iparams->vsite.c);
break;
case F_VSITEN:
fprintf(fp,"n=%2d, a=%15.8e\n",iparams->vsiten.n,iparams->vsiten.a);
break;
case F_GB12:
case F_GB13:
case F_GB14:
fprintf(fp, "sar=%15.8e, st=%15.8e, pi=%15.8e, gbr=%15.8e, bmlt=%15.8e\n",iparams->gb.sar,iparams->gb.st,iparams->gb.pi,iparams->gb.gbr,iparams->gb.bmlt);
break;
case F_CMAP:
fprintf(fp, "cmapA=%1d, cmapB=%1d\n",iparams->cmap.cmapA, iparams->cmap.cmapB);
break;
default:
gmx_fatal(FARGS,"unknown function type %d (%s) in %s line %d",
ftype,interaction_function[ftype].name,__FILE__,__LINE__);
}
}
void pr_iparams(FILE *fp,t_functype ftype,t_iparams *iparams)
{
int i;
switch (ftype) {
case F_ANGLES:
case F_G96ANGLES:
pr_harm(fp,iparams,"th","ct");
break;
case F_BHAM:
fprintf(fp,"a=%15.8e, b=%15.8e, c=%15.8e\n",
iparams->bham.a,iparams->bham.b,iparams->bham.c);
break;
case F_BONDS:
case F_G96BONDS:
case F_HARMONIC:
pr_harm(fp,iparams,"b0","cb");
break;
case F_IDIHS:
pr_harm(fp,iparams,"xi","cx");
break;
case F_MORSE:
fprintf(fp,"b0=%15.8e, cb=%15.8e, beta=%15.8e\n",
iparams->morse.b0,iparams->morse.cb,iparams->morse.beta);
break;
case F_CUBICBONDS:
fprintf(fp,"b0=%15.8e, kb=%15.8e, kcub=%15.8e\n",
iparams->cubic.b0,iparams->cubic.kb,iparams->cubic.kcub);
break;
case F_CONNBONDS:
fprintf(fp,"\n");
break;
case F_WPOL:
fprintf(fp,"kx=%15.8e, ky=%15.8e, kz=%15.8e, rOH=%9.6f, rHH=%9.6f, rOD=%9.6f\n",
iparams->wpol.kx,iparams->wpol.ky,iparams->wpol.kz,
iparams->wpol.rOH,iparams->wpol.rHH,iparams->wpol.rOD);
break;
case F_LJ:
fprintf(fp,"c6=%15.8e, c12=%15.8e\n",iparams->lj.c6,iparams->lj.c12);
break;
case F_LJ14:
fprintf(fp,"c6A=%15.8e, c12A=%15.8e, c6B=%15.8e, c12B=%15.8e\n",
iparams->lj14.c6A,iparams->lj14.c12A,
iparams->lj14.c6B,iparams->lj14.c12B);
break;
case F_PDIHS:
case F_ANGRES:
case F_ANGRESZ:
fprintf(fp,"phiA=%15.8e, cpA=%15.8e, phiB=%15.8e, cpB=%15.8e, mult=%d\n",
iparams->pdihs.phiA,iparams->pdihs.cpA,
iparams->pdihs.phiB,iparams->pdihs.cpB,
iparams->pdihs.mult);
break;
case F_DISRES:
fprintf(fp,"label=%4d, type=%1d, low=%15.8e, up1=%15.8e, up2=%15.8e, fac=%15.8e)\n",
iparams->disres.label,iparams->disres.type,
iparams->disres.low,iparams->disres.up1,
iparams->disres.up2,iparams->disres.kfac);
break;
case F_ORIRES:
fprintf(fp,"ex=%4d, label=%d, pow=%4d, c=%15.8e, obs=%15.8e, kfac=%15.8e)\n",
iparams->orires.ex,iparams->orires.label,iparams->orires.pow,
iparams->orires.c,iparams->orires.obs,iparams->orires.kfac);
break;
case F_POSRES:
fprintf(fp,"pos0=(%15.8e,%15.8e,%15.8e), fc=(%15.8e,%15.8e,%15.8e)\n",
iparams->posres.pos0[XX],iparams->posres.pos0[YY],
iparams->posres.pos0[ZZ],iparams->posres.fc[XX],
iparams->posres.fc[YY],iparams->posres.fc[ZZ]);
break;
case F_RBDIHS:
for (i=0; i<NR_RBDIHS; i++)
fprintf(fp,"%srbc[%d]=%15.8e",i==0?"":", ",i,iparams->rbdihs.rbc[i]);
fprintf(fp,"\n");
break;
case F_SHAKE:
case F_SHAKENC:
fprintf(fp,"dA=%15.8e, dB=%15.8e\n",iparams->shake.dA,iparams->shake.dB);
break;
case F_SETTLE:
fprintf(fp,"doh=%15.8e, dhh=%15.8e\n",iparams->settle.doh,
iparams->settle.dhh);
break;
case F_DUMMY2:
fprintf(fp,"a=%15.8e\n",iparams->dummy.a);
break;
case F_DUMMY3:
case F_DUMMY3FD:
case F_DUMMY3FAD:
fprintf(fp,"a=%15.8e, b=%15.8e\n",iparams->dummy.a,iparams->dummy.b);
break;
case F_DUMMY3OUT:
case F_DUMMY4FD:
fprintf(fp,"a=%15.8e, b=%15.8e, c=%15.8e\n",
iparams->dummy.a,iparams->dummy.b,iparams->dummy.c);
break;
default:
fatal_error(0,"unknown function type %d (%s) in %s line %d",
ftype,interaction_function[ftype].name,__FILE__,__LINE__);
}
}
