#include "gromacs/topology/ifunc.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/smalloc.h"
+#include "gromacs/utility/stringstream.h"
+#include "gromacs/utility/textwriter.h"
#include "gromacs/utility/txtdump.h"
-static void pr_harm(FILE* fp, const t_iparams* iparams, const char* r, const char* kr)
+static void printHarmonicInteraction(gmx::TextWriter* writer,
+ const t_iparams& iparams,
+ const char* r,
+ const char* kr)
{
- fprintf(fp, "%sA=%12.5e, %sA=%12.5e, %sB=%12.5e, %sB=%12.5e\n", r, iparams->harmonic.rA, kr,
- iparams->harmonic.krA, r, iparams->harmonic.rB, kr, iparams->harmonic.krB);
+ writer->writeLineFormatted("%sA=%12.5e, %sA=%12.5e, %sB=%12.5e, %sB=%12.5e", r,
+ iparams.harmonic.rA, kr, iparams.harmonic.krA, r,
+ iparams.harmonic.rB, kr, iparams.harmonic.krB);
}
-void pr_iparams(FILE* fp, t_functype ftype, const t_iparams* iparams)
+void pr_iparams(FILE* fp, t_functype ftype, const t_iparams& iparams)
+{
+ gmx::StringOutputStream stream;
+ {
+ gmx::TextWriter writer(&stream);
+ printInteractionParameters(&writer, ftype, iparams);
+ }
+ fputs(stream.toString().c_str(), fp);
+}
+
+void printInteractionParameters(gmx::TextWriter* writer, t_functype ftype, const t_iparams& iparams)
{
switch (ftype)
{
case F_ANGLES:
- case F_G96ANGLES: pr_harm(fp, iparams, "th", "ct"); break;
+ case F_G96ANGLES: printHarmonicInteraction(writer, 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);
+ writer->writeLineFormatted("r1e=%15.8e, r2e=%15.8e, krr=%15.8e", 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);
+ writer->writeLineFormatted("r1e=%15.8e, r1e=%15.8e, r3e=%15.8e, krt=%15.8e",
+ 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);
+ writer->writeLineFormatted("klinA=%15.8e, aA=%15.8e, klinB=%15.8e, aB=%15.8e",
+ iparams.linangle.klinA, iparams.linangle.aA,
+ iparams.linangle.klinB, iparams.linangle.aB);
break;
case F_UREY_BRADLEY:
- fprintf(fp,
+ writer->writeLineFormatted(
"thetaA=%15.8e, kthetaA=%15.8e, r13A=%15.8e, kUBA=%15.8e, thetaB=%15.8e, "
- "kthetaB=%15.8e, r13B=%15.8e, kUBB=%15.8e\n",
- iparams->u_b.thetaA, iparams->u_b.kthetaA, iparams->u_b.r13A, iparams->u_b.kUBA,
- iparams->u_b.thetaB, iparams->u_b.kthetaB, iparams->u_b.r13B, iparams->u_b.kUBB);
+ "kthetaB=%15.8e, r13B=%15.8e, kUBB=%15.8e",
+ iparams.u_b.thetaA, iparams.u_b.kthetaA, iparams.u_b.r13A, iparams.u_b.kUBA,
+ iparams.u_b.thetaB, iparams.u_b.kthetaB, iparams.u_b.r13B, iparams.u_b.kUBB);
break;
case F_QUARTIC_ANGLES:
- fprintf(fp, "theta=%15.8e", iparams->qangle.theta);
+ writer->writeStringFormatted("theta=%15.8e", iparams.qangle.theta);
for (int i = 0; i < 5; i++)
{
- fprintf(fp, ", c%c=%15.8e", '0' + i, iparams->qangle.c[i]);
+ writer->writeStringFormatted(", c%c=%15.8e", '0' + i, iparams.qangle.c[i]);
}
- fprintf(fp, "\n");
+ writer->ensureLineBreak();
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);
+ writer->writeLineFormatted("a=%15.8e, b=%15.8e, c=%15.8e", 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_HARMONIC: printHarmonicInteraction(writer, iparams, "b0", "cb"); break;
+ case F_IDIHS: printHarmonicInteraction(writer, iparams, "xi", "cx"); break;
case F_MORSE:
- fprintf(fp,
- "b0A=%15.8e, cbA=%15.8e, betaA=%15.8e, b0B=%15.8e, cbB=%15.8e, betaB=%15.8e\n",
- iparams->morse.b0A, iparams->morse.cbA, iparams->morse.betaA,
- iparams->morse.b0B, iparams->morse.cbB, iparams->morse.betaB);
+ writer->writeLineFormatted(
+ "b0A=%15.8e, cbA=%15.8e, betaA=%15.8e, b0B=%15.8e, cbB=%15.8e, betaB=%15.8e",
+ iparams.morse.b0A, iparams.morse.cbA, iparams.morse.betaA, iparams.morse.b0B,
+ iparams.morse.cbB, iparams.morse.betaB);
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);
+ writer->writeLineFormatted("b0=%15.8e, kb=%15.8e, kcub=%15.8e", iparams.cubic.b0,
+ iparams.cubic.kb, iparams.cubic.kcub);
break;
- case F_CONNBONDS: fprintf(fp, "\n"); break;
+ case F_CONNBONDS: writer->ensureEmptyLine(); break;
case F_FENEBONDS:
- fprintf(fp, "bm=%15.8e, kb=%15.8e\n", iparams->fene.bm, iparams->fene.kb);
+ writer->writeLineFormatted("bm=%15.8e, kb=%15.8e", iparams.fene.bm, iparams.fene.kb);
break;
case F_RESTRBONDS:
- fprintf(fp,
+ writer->writeLineFormatted(
"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);
+ "up2B=%15.8e, kB=%15.8e,",
+ 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);
+ writer->writeLineFormatted("tab=%d, kA=%15.8e, kB=%15.8e", iparams.tab.table,
+ iparams.tab.kA, iparams.tab.kB);
+ break;
+ case F_POLARIZATION:
+ writer->writeLineFormatted("alpha=%15.8e", iparams.polarize.alpha);
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);
+ writer->writeLineFormatted("alpha=%15.8e drcut=%15.8e khyp=%15.8e",
+ 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);
+ writer->writeLineFormatted("a=%15.8e, alpha1=%15.8e, alpha2=%15.8e, rfac=%15.8e",
+ 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);
+ writer->writeLineFormatted(
+ "al_x=%15.8e, al_y=%15.8e, al_z=%15.8e, rOH=%9.6f, rHH=%9.6f, rOD=%9.6f",
+ 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:
+ writer->writeLineFormatted("c6=%15.8e, c12=%15.8e", iparams.lj.c6, iparams.lj.c12);
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);
+ writer->writeLineFormatted("c6A=%15.8e, c12A=%15.8e, c6B=%15.8e, c12B=%15.8e",
+ 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);
+ writer->writeLineFormatted("fqq=%15.8e, qi=%15.8e, qj=%15.8e, c6=%15.8e, c12=%15.8e",
+ 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);
+ writer->writeLineFormatted("qi=%15.8e, qj=%15.8e, c6=%15.8e, c12=%15.8e", 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);
+ writer->writeLineFormatted("phiA=%15.8e, cpA=%15.8e, phiB=%15.8e, cpB=%15.8e, mult=%d",
+ 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);
+ writer->writeLineFormatted(
+ "label=%4d, type=%1d, low=%15.8e, up1=%15.8e, up2=%15.8e, fac=%15.8e)",
+ 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);
+ writer->writeLineFormatted(
+ "ex=%4d, label=%d, power=%4d, c=%15.8e, obs=%15.8e, kfac=%15.8e)",
+ iparams.orires.ex, iparams.orires.label, iparams.orires.power, iparams.orires.c,
+ iparams.orires.obs, iparams.orires.kfac);
break;
case F_DIHRES:
- fprintf(fp,
+ writer->writeLineFormatted(
"phiA=%15.8e, dphiA=%15.8e, kfacA=%15.8e, phiB=%15.8e, dphiB=%15.8e, "
- "kfacB=%15.8e\n",
- iparams->dihres.phiA, iparams->dihres.dphiA, iparams->dihres.kfacA,
- iparams->dihres.phiB, iparams->dihres.dphiB, iparams->dihres.kfacB);
+ "kfacB=%15.8e",
+ iparams.dihres.phiA, iparams.dihres.dphiA, iparams.dihres.kfacA,
+ iparams.dihres.phiB, iparams.dihres.dphiB, iparams.dihres.kfacB);
break;
case F_POSRES:
- fprintf(fp,
+ writer->writeLineFormatted(
"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]);
+ "pos0B=(%15.8e,%15.8e,%15.8e), fcB=(%15.8e,%15.8e,%15.8e)",
+ 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_FBPOSRES:
- fprintf(fp, "pos0=(%15.8e,%15.8e,%15.8e), geometry=%d, r=%15.8e, k=%15.8e\n",
- iparams->fbposres.pos0[XX], iparams->fbposres.pos0[YY], iparams->fbposres.pos0[ZZ],
- iparams->fbposres.geom, iparams->fbposres.r, iparams->fbposres.k);
+ writer->writeLineFormatted(
+ "pos0=(%15.8e,%15.8e,%15.8e), geometry=%d, r=%15.8e, k=%15.8e",
+ iparams.fbposres.pos0[XX], iparams.fbposres.pos0[YY], iparams.fbposres.pos0[ZZ],
+ iparams.fbposres.geom, iparams.fbposres.r, iparams.fbposres.k);
break;
case F_RBDIHS:
for (int i = 0; i < NR_RBDIHS; i++)
{
- fprintf(fp, "%srbcA[%d]=%15.8e", i == 0 ? "" : ", ", i, iparams->rbdihs.rbcA[i]);
+ writer->writeStringFormatted("%srbcA[%d]=%15.8e", i == 0 ? "" : ", ", i,
+ iparams.rbdihs.rbcA[i]);
}
- fprintf(fp, "\n");
+ writer->ensureLineBreak();
for (int i = 0; i < NR_RBDIHS; i++)
{
- fprintf(fp, "%srbcB[%d]=%15.8e", i == 0 ? "" : ", ", i, iparams->rbdihs.rbcB[i]);
+ writer->writeStringFormatted("%srbcB[%d]=%15.8e", i == 0 ? "" : ", ", i,
+ iparams.rbdihs.rbcB[i]);
}
- fprintf(fp, "\n");
+ writer->ensureLineBreak();
break;
case F_FOURDIHS:
{
/* Use the OPLS -> Ryckaert-Bellemans formula backwards to get
* the OPLS potential constants back.
*/
- const real* rbcA = iparams->rbdihs.rbcA;
- const real* rbcB = iparams->rbdihs.rbcB;
+ const real* rbcA = iparams.rbdihs.rbcA;
+ const real* rbcB = iparams.rbdihs.rbcB;
real VA[4], VB[4];
VA[3] = -0.25 * rbcA[4];
for (int i = 0; i < NR_FOURDIHS; i++)
{
- fprintf(fp, "%sFourA[%d]=%15.8e", i == 0 ? "" : ", ", i, VA[i]);
+ writer->writeStringFormatted("%sFourA[%d]=%15.8e", i == 0 ? "" : ", ", i, VA[i]);
}
- fprintf(fp, "\n");
+ writer->ensureLineBreak();
for (int i = 0; i < NR_FOURDIHS; i++)
{
- fprintf(fp, "%sFourB[%d]=%15.8e", i == 0 ? "" : ", ", i, VB[i]);
+ writer->writeStringFormatted("%sFourB[%d]=%15.8e", i == 0 ? "" : ", ", i, VB[i]);
}
- fprintf(fp, "\n");
+ writer->ensureLineBreak();
break;
}
case F_CONSTR:
case F_CONSTRNC:
- fprintf(fp, "dA=%15.8e, dB=%15.8e\n", iparams->constr.dA, iparams->constr.dB);
+ writer->writeLineFormatted("dA=%15.8e, dB=%15.8e", 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);
+ writer->writeLineFormatted("doh=%15.8e, dhh=%15.8e", iparams.settle.doh, iparams.settle.dhh);
break;
- case F_VSITE2: fprintf(fp, "a=%15.8e\n", iparams->vsite.a); break;
+ case F_VSITE2: writer->writeLineFormatted("a=%15.8e", 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);
+ writer->writeLineFormatted("a=%15.8e, b=%15.8e", 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);
+ writer->writeLineFormatted("a=%15.8e, b=%15.8e, c=%15.8e", 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);
+ writer->writeLineFormatted("n=%2d, a=%15.8e", iparams.vsiten.n, iparams.vsiten.a);
break;
case F_GB12_NOLONGERUSED:
case F_GB13_NOLONGERUSED:
// nothing to print.
break;
case F_CMAP:
- fprintf(fp, "cmapA=%1d, cmapB=%1d\n", iparams->cmap.cmapA, iparams->cmap.cmapB);
+ writer->writeLineFormatted("cmapA=%1d, cmapB=%1d", iparams.cmap.cmapA, iparams.cmap.cmapB);
break;
- case F_RESTRANGLES: pr_harm(fp, iparams, "ktheta", "costheta0"); break;
+ case F_RESTRANGLES: printHarmonicInteraction(writer, iparams, "ktheta", "costheta0"); break;
case F_RESTRDIHS:
- fprintf(fp, "phiA=%15.8e, cpA=%15.8e", iparams->pdihs.phiA, iparams->pdihs.cpA);
+ writer->writeLineFormatted("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]);
+ writer->writeLineFormatted("kphi=%15.8e", iparams.cbtdihs.cbtcA[0]);
for (int i = 1; i < NR_CBTDIHS; i++)
{
- fprintf(fp, ", cbtcA[%d]=%15.8e", i - 1, iparams->cbtdihs.cbtcA[i]);
+ writer->writeStringFormatted(", cbtcA[%d]=%15.8e", i - 1, iparams.cbtdihs.cbtcA[i]);
}
- fprintf(fp, "\n");
+ writer->ensureLineBreak();
break;
default:
gmx_fatal(FARGS, "unknown function type %d (%s) in %s line %d", ftype,
if (bShowParameters)
{
fprintf(fp, " ");
- pr_iparams(fp, ftype, &iparams[type]);
+ pr_iparams(fp, ftype, iparams[type]);
}
fprintf(fp, "\n");
i += 1 + interaction_function[ftype].nratoms;
pr_indent(fp, indent + INDENT);
fprintf(fp, "functype[%d]=%s, ", bShowNumbers ? i : -1,
interaction_function[idef->functype[i]].name);
- pr_iparams(fp, idef->functype[i], &idef->iparams[i]);
+ pr_iparams(fp, idef->functype[i], idef->iparams[i]);
}
pr_real(fp, indent, "fudgeQQ", idef->fudgeQQ);
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff