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print aligned column headers for NEB output

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This commit is contained in:
Axel Kohlmeyer
2022-11-29 14:48:13 -05:00
parent 4b4f8507ea
commit b53964a5ac
1 changed files with 56 additions and 47 deletions
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103
src/REPLICA/neb.cpp
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@ -228,31 +228,37 @@ void NEB::run()
if (me_universe == 0) {
if (uscreen) {
fmt::print(uscreen," Step {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} ",
"MaxReplicaForce", "MaxAtomForce", "GradV0","GradV1","GradVc","EBF", "EBR", "RDT");
for (int i = 1; i <= nreplica; ++i)
fmt::print(uscreen, "{:^14} {:^14} ", "RD"+std::to_string(i), "PE"+std::to_string(i));
if (verbose) {
fprintf(uscreen,"Step MaxReplicaForce MaxAtomForce "
"GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... "
"RDN PEN pathangle1 angletangrad1 anglegrad1 gradV1 "
"ReplicaForce1 MaxAtomForce1 pathangle2 angletangrad2 "
"... ReplicaForceN MaxAtomForceN\n");
} else {
fprintf(uscreen,"Step MaxReplicaForce MaxAtomForce "
"GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... "
"RDN PEN\n");
for (int i = 1; i <= nreplica; ++i) {
auto idx = std::to_string(i);
fmt::print(uscreen, "{:^12}{:^12}{:^12} {:^12} {:^12}{:^12} ",
"pathangle"+idx, "angletangrad"+idx, "anglegrad"+idx, "gradV"+idx,
"RepForce"+idx, "MaxAtomForce"+idx);
}
}
fprintf(uscreen,"\n");
}
if (ulogfile) {
fmt::print(ulogfile," Step {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} ",
"MaxReplicaForce", "MaxAtomForce", "GradV0","GradV1","GradVc","EBF", "EBR", "RDT");
for (int i = 1; i <= nreplica; ++i)
fmt::print(ulogfile, "{:^14} {:^14} ", "RD"+std::to_string(i), "PE"+std::to_string(i));
if (verbose) {
fprintf(ulogfile,"Step MaxReplicaForce MaxAtomForce "
"GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... "
"RDN PEN pathangle1 angletangrad1 anglegrad1 gradV1 "
"ReplicaForce1 MaxAtomForce1 pathangle2 angletangrad2 "
"... ReplicaForceN MaxAtomForceN\n");
} else {
fprintf(ulogfile,"Step MaxReplicaForce MaxAtomForce "
"GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... "
"RDN PEN\n");
for (int i = 1; i <= nreplica; ++i) {
auto idx = std::to_string(i);
fmt::print(ulogfile, "{:^12}{:^12}{:^12} {:^12} {:^12}{:^12} ",
"pathangle"+idx, "angletangrad"+idx, "anglegrad"+idx, "gradV"+idx,
"RepForce"+idx, "MaxAtomForce"+idx);
}
}
fprintf(ulogfile,"\n");
}
}
print_status();
@ -314,34 +320,37 @@ void NEB::run()
if (me_universe == 0) {
if (uscreen) {
fmt::print(uscreen," Step {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} ",
"MaxReplicaForce", "MaxAtomForce", "GradV0","GradV1","GradVc","EBF", "EBR", "RDT");
for (int i = 1; i <= nreplica; ++i)
fmt::print(uscreen, "{:^14} {:^14} ", "RD"+std::to_string(i), "PE"+std::to_string(i));
if (verbose) {
fprintf(uscreen,"Step MaxReplicaForce MaxAtomForce "
"GradV0 GradV1 GradVc EBF EBR RDT "
"RD1 PE1 RD2 PE2 ... RDN PEN "
"pathangle1 angletangrad1 anglegrad1 gradV1 "
"ReplicaForce1 MaxAtomForce1 pathangle2 angletangrad2 "
"... ReplicaForceN MaxAtomForceN\n");
} else {
fprintf(uscreen,"Step MaxReplicaForce MaxAtomForce "
"GradV0 GradV1 GradVc "
"EBF EBR RDT "
"RD1 PE1 RD2 PE2 ... RDN PEN\n");
for (int i = 1; i <= nreplica; ++i) {
auto idx = std::to_string(i);
fmt::print(uscreen, "{:^12}{:^12}{:^12} {:^12} {:^12}{:^12} ",
"pathangle"+idx, "angletangrad"+idx, "anglegrad"+idx, "gradV"+idx,
"RepForce"+idx, "MaxAtomForce"+idx);
}
}
fprintf(uscreen,"\n");
}
if (ulogfile) {
fmt::print(ulogfile," Step {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} {:^14} ",
"MaxReplicaForce", "MaxAtomForce", "GradV0","GradV1","GradVc","EBF", "EBR", "RDT");
for (int i = 1; i <= nreplica; ++i)
fmt::print(ulogfile, "{:^14} {:^14} ", "RD"+std::to_string(i), "PE"+std::to_string(i));
if (verbose) {
fprintf(ulogfile,"Step MaxReplicaForce MaxAtomForce "
"GradV0 GradV1 GradVc EBF EBR RDT "
"RD1 PE1 RD2 PE2 ... RDN PEN "
"pathangle1 angletangrad1 anglegrad1 gradV1 "
"ReplicaForce1 MaxAtomForce1 pathangle2 angletangrad2 "
"... ReplicaForceN MaxAtomForceN\n");
} else {
fprintf(ulogfile,"Step MaxReplicaForce MaxAtomForce "
"GradV0 GradV1 GradVc "
"EBF EBR RDT "
"RD1 PE1 RD2 PE2 ... RDN PEN\n");
for (int i = 1; i <= nreplica; ++i) {
auto idx = std::to_string(i);
fmt::print(ulogfile, "{:^12}{:^12}{:^12} {:^12} {:^12}{:^12} ",
"pathangle"+idx, "angletangrad"+idx, "anglegrad"+idx, "gradV"+idx,
"RepForce"+idx, "MaxAtomForce"+idx);
}
}
fprintf(ulogfile,"\n");
}
}
print_status();
@ -639,19 +648,19 @@ void NEB::print_status()
if (me_universe == 0) {
constexpr double todeg=180.0/MY_PI;
std::string mesg = fmt::format("{} {:12.8g} {:12.8g} ",update->ntimestep,fmaxreplica,fmaxatom);
mesg += fmt::format("{:12.8g} {:12.8g} {:12.8g} ",gradvnorm0,gradvnorm1,gradvnormc);
mesg += fmt::format("{:12.8g} {:12.8g} {:12.8g} ",ebf,ebr,endpt);
for (int i = 0; i < nreplica; i++) mesg += fmt::format("{:12.8g} {:12.8g} ",rdist[i],all[i][0]);
std::string mesg = fmt::format("{:10} {:<14.8g} {:<14.8g} ",update->ntimestep,fmaxreplica,fmaxatom);
mesg += fmt::format("{:<14.8g} {:<14.8g} {:<14.8g} ",gradvnorm0,gradvnorm1,gradvnormc);
mesg += fmt::format("{:<14.8g} {:<14.8g} {:<14.8g} ",ebf,ebr,endpt);
for (int i = 0; i < nreplica; i++) mesg += fmt::format("{:<14.8g} {:<14.8g} ",rdist[i],all[i][0]);
if (verbose) {
mesg += fmt::format("{:12.5g} {:12.5g} {:12.5g} {:12.5g} {:12.5g} {:12.5g}",
mesg += fmt::format("{:<12.5g} {:<12.5g} {:<12.5g} {:<12.5g} {:<12.5g} {:<12.5g}",
NAN,180-acos(all[0][5])*todeg,180-acos(all[0][6])*todeg,
all[0][3],freplica[0],fmaxatomInRepl[0]);
for (int i = 1; i < nreplica-1; i++)
mesg += fmt::format("{:12.5g} {:12.5g} {:12.5g} {:12.5g} {:12.5g} {:12.5g}",
mesg += fmt::format("{:<12.5g} {:<12.5g} {:<12.5g} {:<12.5g} {:<12.5g} {:<12.5g}",
180-acos(all[i][4])*todeg,180-acos(all[i][5])*todeg,
180-acos(all[i][6])*todeg,all[i][3],freplica[i],fmaxatomInRepl[i]);
mesg += fmt::format("{:12.5g} {:12.5g} {:12.5g} {:12.5g} {:12.5g} {:12.5g}",
mesg += fmt::format("{:<12.5g} {:<12.5g} {:<12.5g} {:<12.5g} {:<12.5g} {:<12.5g}",
NAN,180-acos(all[nreplica-1][5])*todeg,NAN,all[nreplica-1][3],
freplica[nreplica-1],fmaxatomInRepl[nreplica-1]);
}