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Move NPARAMS_PER_LINE to parent classes

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This commit is contained in:
Richard Berger
2020-05-28 09:48:34 -04:00
parent 1889b165dc
commit 8329a5498b
11 changed files with 43 additions and 26 deletions
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2
src/MANYBODY/pair_comb.cpp
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@ -592,7 +592,7 @@ void PairComb::read_file(char *file)
PotentialFileReader reader(lmp, file, "COMB");
char * line;
while(line = reader.next_line(Param::NPARAMS_PER_LINE)) {
while(line = reader.next_line(NPARAMS_PER_LINE)) {
try {
ValueTokenizer values(line," \t\n\r\f");

5
src/MANYBODY/pair_comb.h
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@ -38,6 +38,9 @@ class PairComb : public Pair {
virtual double yasu_char(double *, int &);
double enegtot;
static const int NPARAMS_PER_LINE = 49;
protected:
struct Param {
double lam11,lam12,lam21,lam22;
double c,d,h;
@ -56,10 +59,8 @@ class PairComb : public Pair {
double coulcut, lcut, lcutsq, hfocor;
int ielement,jelement,kelement;
int powermint;
static const int NPARAMS_PER_LINE = 49;
};
protected:
double cutmax; // max cutoff for all elements
int nelements; // # of unique elements
char **elements; // names of unique elements

2
src/MANYBODY/pair_comb3.cpp
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@ -591,7 +591,7 @@ void PairComb3::read_file(char *file)
PotentialFileReader reader(lmp, file, "COMB3");
char * line;
while(line = reader.next_line(Param::NPARAMS_PER_LINE)) {
while(line = reader.next_line(NPARAMS_PER_LINE)) {
try {
ValueTokenizer values(line, " \t\n\r\f");

6
src/MANYBODY/pair_comb3.h
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@ -37,6 +37,9 @@ class PairComb3 : public Pair {
virtual double combqeq(double *, int &);
double enegtot;
static const int NPARAMS_PER_LINE = 74;
protected:
// general potential parameters
struct Param {
int ielement,jelement,kelement,powermint;
@ -55,11 +58,8 @@ class PairComb3 : public Pair {
double veps, vsig, pcna, pcnb, pcnc, pcnd, polz, curl, pcross;
double paaa, pbbb;
double curlcut1, curlcut2, curl0;
static const int NPARAMS_PER_LINE = 74;
};
protected:
// general setups
int nelements; // # of unique elements
int ***elem2param; // mapping from element triplets to parameters

2
src/MANYBODY/pair_sw.cpp
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@ -358,7 +358,7 @@ void PairSW::read_file(char *file)
PotentialFileReader reader(lmp, file, "Stillinger-Weber");
char * line;
while(line = reader.next_line(Param::NPARAMS_PER_LINE)) {
while(line = reader.next_line(NPARAMS_PER_LINE)) {
try {
ValueTokenizer values(line, " \t\n\r\f");

5
src/MANYBODY/pair_sw.h
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@ -34,6 +34,9 @@ class PairSW : public Pair {
virtual double init_one(int, int);
virtual void init_style();
static const int NPARAMS_PER_LINE = 14;
protected:
struct Param {
double epsilon,sigma;
double littlea,lambda,gamma,costheta;
@ -44,10 +47,8 @@ class PairSW : public Pair {
double sigma_gamma,lambda_epsilon,lambda_epsilon2;
double c1,c2,c3,c4,c5,c6;
int ielement,jelement,kelement;
static const int NPARAMS_PER_LINE = 14;
};
protected:
double cutmax; // max cutoff for all elements
int nelements; // # of unique elements
char **elements; // names of unique elements

2
src/MANYBODY/pair_tersoff.cpp
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@ -404,7 +404,7 @@ void PairTersoff::read_file(char *file)
PotentialFileReader reader(lmp, file, "Tersoff");
char * line;
while(line = reader.next_line(Param::NPARAMS_PER_LINE)) {
while(line = reader.next_line(NPARAMS_PER_LINE)) {
try {
ValueTokenizer values(line, " \t\n\r\f");

6
src/MANYBODY/pair_tersoff.h
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@ -34,6 +34,10 @@ class PairTersoff : public Pair {
virtual void init_style();
double init_one(int, int);
static const int NPARAMS_PER_LINE = 17;
protected:
struct Param {
double lam1,lam2,lam3;
double c,d,h;
@ -49,10 +53,8 @@ class PairTersoff : public Pair {
double c5,ca1,ca4; // added for TersoffMOD
double powern_del;
double c0; // added for TersoffMODC
static const int NPARAMS_PER_LINE = 17;
};
protected:
Param *params; // parameter set for an I-J-K interaction
char **elements; // names of unique elements
int ***elem2param; // mapping from element triplets to parameters

2
src/MANYBODY/pair_tersoff_mod.cpp
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@ -45,7 +45,7 @@ PairTersoffMOD::PairTersoffMOD(LAMMPS *lmp) : PairTersoff(lmp) {}
void PairTersoffMOD::read_file(char *file)
{
int params_per_line = 20;
int params_per_line = NPARAMS_PER_LINE;
char **words = new char*[params_per_line+1];
memory->sfree(params);

2
src/MANYBODY/pair_tersoff_mod.h
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@ -30,6 +30,8 @@ class PairTersoffMOD : public PairTersoff {
PairTersoffMOD(class LAMMPS *);
~PairTersoffMOD() {}
static const int NPARAMS_PER_LINE = 20;
protected:
virtual void read_file(char *);
virtual void setup_params();

35
unittest/formats/test_potential_file_reader.cpp
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@ -7,15 +7,17 @@
#include "MANYBODY/pair_comb.h"
#include "MANYBODY/pair_comb3.h"
#include "MANYBODY/pair_tersoff.h"
#include "MANYBODY/pair_tersoff_mod.h"
#include <mpi.h>
using namespace LAMMPS_NS;
const int LAMMPS_NS::PairSW::Param::NPARAMS_PER_LINE;
const int LAMMPS_NS::PairComb::Param::NPARAMS_PER_LINE;
const int LAMMPS_NS::PairComb3::Param::NPARAMS_PER_LINE;
const int LAMMPS_NS::PairTersoff::Param::NPARAMS_PER_LINE;
const int LAMMPS_NS::PairSW::NPARAMS_PER_LINE;
const int LAMMPS_NS::PairComb::NPARAMS_PER_LINE;
const int LAMMPS_NS::PairComb3::NPARAMS_PER_LINE;
const int LAMMPS_NS::PairTersoff::NPARAMS_PER_LINE;
const int LAMMPS_NS::PairTersoffMOD::NPARAMS_PER_LINE;
class PotenialFileReaderTest : public ::testing::Test {
protected:
@ -42,8 +44,8 @@ TEST_F(PotenialFileReaderTest, Si) {
PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber");
::testing::internal::GetCapturedStdout();
auto line = reader.next_line(PairSW::Param::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairSW::Param::NPARAMS_PER_LINE);
auto line = reader.next_line(PairSW::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairSW::NPARAMS_PER_LINE);
}
TEST_F(PotenialFileReaderTest, Comb) {
@ -51,8 +53,8 @@ TEST_F(PotenialFileReaderTest, Comb) {
PotentialFileReader reader(lmp, "ffield.comb", "COMB");
::testing::internal::GetCapturedStdout();
auto line = reader.next_line(PairComb::Param::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairComb::Param::NPARAMS_PER_LINE);
auto line = reader.next_line(PairComb::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairComb::NPARAMS_PER_LINE);
}
TEST_F(PotenialFileReaderTest, Comb3) {
@ -60,8 +62,8 @@ TEST_F(PotenialFileReaderTest, Comb3) {
PotentialFileReader reader(lmp, "ffield.comb3", "COMB3");
::testing::internal::GetCapturedStdout();
auto line = reader.next_line(PairComb3::Param::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairComb3::Param::NPARAMS_PER_LINE);
auto line = reader.next_line(PairComb3::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairComb3::NPARAMS_PER_LINE);
}
TEST_F(PotenialFileReaderTest, Tersoff) {
@ -69,8 +71,17 @@ TEST_F(PotenialFileReaderTest, Tersoff) {
PotentialFileReader reader(lmp, "Si.tersoff", "Tersoff");
::testing::internal::GetCapturedStdout();
auto line = reader.next_line(PairTersoff::Param::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairTersoff::Param::NPARAMS_PER_LINE);
auto line = reader.next_line(PairTersoff::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairTersoff::NPARAMS_PER_LINE);
}
TEST_F(PotenialFileReaderTest, TersoffMod) {
::testing::internal::CaptureStdout();
PotentialFileReader reader(lmp, "Si.tersoff.mod", "Tersoff");
::testing::internal::GetCapturedStdout();
auto line = reader.next_line(PairTersoffMOD::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairTersoffMOD::NPARAMS_PER_LINE);
}
int main(int argc, char **argv)