Provide more feedback when listed forces tests fail

Refs #3205

Change-Id: Ic012aeaf8b35af88b78e109acabb6048d593cab3

diff --git a/src/gromacs/listed_forces/tests/bonded.cpp b/src/gromacs/listed_forces/tests/bonded.cpp
index 54515941f8b33cda1448c3890f32c51c00068f98..4447cced8c34eaa9f2950ad5a5fa9e8d4f4ad5e5 100644 (file)
--- a/src/gromacs/listed_forces/tests/bonded.cpp
+++ b/src/gromacs/listed_forces/tests/bonded.cpp
@@ -59,6 +59,8 @@
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/topology/idef.h"
 #include "gromacs/utility/strconvert.h"
+#include "gromacs/utility/stringstream.h"
+#include "gromacs/utility/textwriter.h"
 
 #include "testutils/refdata.h"
 #include "testutils/testasserts.h"
@@ -116,6 +118,8 @@ public:
     //! Interaction parameters
     t_iparams iparams = { { 0 } };
 
+    friend std::ostream& operator<<(std::ostream& out, const iListInput& input);
+
     //! Constructor
     iListInput() {}
 
@@ -470,6 +474,26 @@ public:
     }
 };
 
+//! Prints the interaction and parameters to a stream
+std::ostream& operator<<(std::ostream& out, const iListInput& input)
+{
+    using std::endl;
+    out << "Function type " << input.ftype << " called " << interaction_function[input.ftype].name
+        << " ie. labelled '" << interaction_function[input.ftype].longname << "' in an energy file"
+        << endl;
+
+    // Organize to print the legacy C union t_iparams, whose
+    // relevant contents vary with ftype.
+    StringOutputStream stream;
+    {
+        TextWriter writer(&stream);
+        printInteractionParameters(&writer, input.ftype, input.iparams);
+    }
+    out << "Function parameters " << stream.toString();
+    out << "Parameters trigger FEP? " << (input.fep ? "true" : "false") << endl;
+    return out;
+}
+
 /*! \brief Utility to fill iatoms struct
  *
  * \param[in]  ftype  Function type
@@ -530,7 +554,7 @@ protected:
                 BondedKernelFlavor::ForcesAndVirialAndEnergy);
         // Internal consistency test of both test input
         // and bonded functions.
-        EXPECT_TRUE((input_.fep || (output.dvdlambda == 0.0)));
+        EXPECT_TRUE((input_.fep || (output.dvdlambda == 0.0))) << "dvdlambda was " << output.dvdlambda;
         checkOutput(checker, output);
     }
     void testIfunc()

diff --git a/src/gromacs/topology/forcefieldparameters.cpp b/src/gromacs/topology/forcefieldparameters.cpp
index 0ed646e2e4263dcd3baaa1ac7f7c77d98bf9d620..da58aa3b2e6189b3a4f714772f73cf3107789f77 100644 (file)
--- a/src/gromacs/topology/forcefieldparameters.cpp
+++ b/src/gromacs/topology/forcefieldparameters.cpp
@@ -99,7 +99,7 @@ void pr_ffparams(FILE* fp, int indent, const char* title, const gmx_ffparams_t*
         pr_indent(fp, indent + INDENT);
         fprintf(fp, "functype[%d]=%s, ", bShowNumbers ? i : -1,
                 interaction_function[ffparams->functype[i]].name);
-        pr_iparams(fp, ffparams->functype[i], &ffparams->iparams[i]);
+        pr_iparams(fp, ffparams->functype[i], ffparams->iparams[i]);
     }
     pr_double(fp, indent, "reppow", ffparams->reppow);
     pr_real(fp, indent, "fudgeQQ", ffparams->fudgeQQ);

diff --git a/src/gromacs/topology/idef.cpp b/src/gromacs/topology/idef.cpp
index 8f394c8375a6742b994604e6c48f73b9cfc2d593..ef3f17e8374d4ec1197a70dd7a35adc51c02d8ca 100644 (file)
--- a/src/gromacs/topology/idef.cpp
+++ b/src/gromacs/topology/idef.cpp
@@ -43,169 +43,201 @@
 #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];
@@ -220,38 +252,38 @@ void pr_iparams(FILE* fp, t_functype ftype, const t_iparams* iparams)
 
             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:
@@ -263,19 +295,19 @@ void pr_iparams(FILE* fp, t_functype ftype, const t_iparams* iparams)
             // 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,
@@ -320,7 +352,7 @@ static void printIlist(FILE*             fp,
             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;
@@ -356,7 +388,7 @@ void pr_idef(FILE* fp, int indent, const char* title, const t_idef* idef, gmx_bo
             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);
 

diff --git a/src/gromacs/topology/idef.h b/src/gromacs/topology/idef.h
index a7a817fc962a217f8cfa7811b6b13ee5149e4b62..15c010e286c48ee702f994c67efa113c799d1bdc 100644 (file)
--- a/src/gromacs/topology/idef.h
+++ b/src/gromacs/topology/idef.h
@@ -382,7 +382,13 @@ typedef struct t_idef
  *      The state of the sorting of il, values are provided above.
  */
 
-void pr_iparams(FILE* fp, t_functype ftype, const t_iparams* iparams);
+namespace gmx
+{
+class TextWriter;
+} // namespace gmx
+
+void printInteractionParameters(gmx::TextWriter* writer, t_functype ftype, const t_iparams& iparams);
+void pr_iparams(FILE* fp, t_functype ftype, const t_iparams& iparams);
 void pr_ilist(FILE*                  fp,
               int                    indent,
               const char*            title,

diff --git a/src/gromacs/topology/topology.cpp b/src/gromacs/topology/topology.cpp
index 36401487444e4c98b8d858006e57814b1eea7843..e01993300bb2ab27429e88d045912376cb8f1816 100644 (file)
--- a/src/gromacs/topology/topology.cpp
+++ b/src/gromacs/topology/topology.cpp
@@ -389,9 +389,9 @@ static void cmp_iparm(FILE*            fp,
     if (bDiff)
     {
         fprintf(fp, "%s1: ", s);
-        pr_iparams(fp, ft, &ip1);
+        pr_iparams(fp, ft, ip1);
         fprintf(fp, "%s2: ", s);
-        pr_iparams(fp, ft, &ip2);
+        pr_iparams(fp, ft, ip2);
     }
 }
 
@@ -423,7 +423,7 @@ static void cmp_iparm_AB(FILE* fp, const char* s, t_functype ft, const t_iparams
     if (bDiff)
     {
         fprintf(fp, "%s: ", s);
-        pr_iparams(fp, ft, &ip1);
+        pr_iparams(fp, ft, ip1);
     }
 }