From 4e126a49b63b870bb619496157f20a1bbec40b48 Mon Sep 17 00:00:00 2001
From: Chris Maffeo <cmaffeo2@illinois.edu>
Date: Thu, 6 Aug 2020 18:01:43 -0500
Subject: [PATCH] Changed name to product potential
---
src/ComputeForce.cu | 67 +++++++++++++++++++++---------------------
src/ComputeForce.cuh | 48 +++++++++++++++---------------
src/ComputeForce.h | 15 +++++-----
src/Configuration.cpp | 58 ++++++++++++++++++------------------
src/Configuration.h | 14 ++++-----
src/GrandBrownTown.cu | 2 +-
src/ProductPotential.h | 30 +++++++++++++++++++
7 files changed, 132 insertions(+), 102 deletions(-)
create mode 100644 src/ProductPotential.h
diff --git a/src/ComputeForce.cu b/src/ComputeForce.cu
index f5b42bc..253ff7e 100644
--- a/src/ComputeForce.cu
+++ b/src/ComputeForce.cu
@@ -49,8 +49,7 @@ ComputeForce::ComputeForce(const Configuration& c, const int numReplicas = 1) :
numExcludes(c.numExcludes), numAngles(c.numAngles),
numTabAngleFiles(c.numTabAngleFiles), numDihedrals(c.numDihedrals),
numTabDihedralFiles(c.numTabDihedralFiles), numRestraints(c.numRestraints),
- numBondAngles(c.numBondAngles),
- numCrossPotentials(c.numCrossPotentials),
+ numBondAngles(c.numBondAngles), numProductPotentials(c.numProductPotentials),
numGroupSites(c.numGroupSites),
numReplicas(numReplicas) {
@@ -236,7 +235,7 @@ ComputeForce::ComputeForce(const Configuration& c, const int numReplicas = 1) :
restraintIds_d = NULL;
bondAngleList_d = NULL;
- cross_potential_list_d = NULL;
+ product_potential_list_d = NULL;
//Calculate the number of blocks the grid should contain
gridSize = (num+num_rb_attached_particles) / NUM_THREADS + 1;
@@ -731,9 +730,9 @@ float ComputeForce::computeTabulated(bool get_energy) {
//Mlog: the commented function doesn't use bondList, uncomment for testing.
//if(bondMap_d != NULL && tableBond_d != NULL)
- if(cross_potential_list_d != NULL && cross_potentials_d != NULL)
+ if(product_potential_list_d != NULL && product_potentials_d != NULL)
{
- computeCrossPotentials <<<nb, numThreads, 0, gpuman.get_next_stream()>>> ( forceInternal_d, pos_d, sys_d, numReplicas*numCrossPotentials, cross_potential_particles_d, cross_potentials_d, cross_potential_list_d, numCrossed_d, energies_d, get_energy);
+ computeProductPotentials <<<nb, numThreads, 0, gpuman.get_next_stream()>>> ( forceInternal_d, pos_d, sys_d, numReplicas*numProductPotentials, product_potential_particles_d, product_potentials_d, product_potential_list_d, productCount_d, energies_d, get_energy);
}
if(bondAngleList_d != NULL && tableBond_d != NULL && tableAngle_d != NULL)
@@ -892,7 +891,7 @@ void ComputeForce::setForceInternalOnDevice(Vector3* f) {
gpuErrchk(cudaMemcpy(forceInternal_d[0], f, sizeof(Vector3) * tot_num, cudaMemcpyHostToDevice));
}
-void ComputeForce::copyToCUDA(int simNum, int *type, Bond* bonds, int2* bondMap, Exclude* excludes, int2* excludeMap, Angle* angles, Dihedral* dihedrals, const Restraint* const restraints, const BondAngle* const bondAngles, const XpotMap simple_potential_map, const std::vector<SimplePotential> simple_potentials, const CrossPotentialConf* const cross_potential_confs)
+void ComputeForce::copyToCUDA(int simNum, int *type, Bond* bonds, int2* bondMap, Exclude* excludes, int2* excludeMap, Angle* angles, Dihedral* dihedrals, const Restraint* const restraints, const BondAngle* const bondAngles, const XpotMap simple_potential_map, const std::vector<SimplePotential> simple_potentials, const ProductPotentialConf* const product_potential_confs)
{
assert(simNum == numReplicas); // Not sure why we have both of these things
int tot_num_with_rb = (num+num_rb_attached_particles) * simNum;
@@ -994,66 +993,66 @@ void ComputeForce::copyToCUDA(int simNum, int *type, Bond* bonds, int2* bondMap,
}
- if (numCrossPotentials > 0) {
+ if (numProductPotentials > 0) {
// Count particles
int n_pots = 0;
int n_particles = 0;
- for (int i=0; i < numCrossPotentials; ++i) {
- const CrossPotentialConf& c = cross_potential_confs[i];
+ for (int i=0; i < numProductPotentials; ++i) {
+ const ProductPotentialConf& c = product_potential_confs[i];
n_pots += c.indices.size();
for (int j=0; j < c.indices.size(); ++j) {
n_particles += c.indices[j].size();
}
}
- // printf("DEBUG: Found %d particles participating in %d potentials forming %d crossPotentials\n",
- // n_particles, n_pots, numCrossPotentials);
+ // printf("DEBUG: Found %d particles participating in %d potentials forming %d productPotentials\n",
+ // n_particles, n_pots, numProductPotentials);
- // Build crossPotentialLists on host
+ // Build productPotentialLists on host
int *particle_list = new int[n_particles];
- SimplePotential *cross_potentials = new SimplePotential[n_pots];
- uint2 *cross_potential_list = new uint2[numCrossPotentials];
- unsigned short *numCrossed = new unsigned short[numCrossPotentials];
+ SimplePotential *product_potentials = new SimplePotential[n_pots];
+ uint2 *product_potential_list = new uint2[numProductPotentials];
+ unsigned short *productCount = new unsigned short[numProductPotentials];
n_particles = 0;
n_pots = 0;
- for (int i=0; i < numCrossPotentials; ++i) {
- const CrossPotentialConf& c = cross_potential_confs[i];
- cross_potential_list[i] = make_uint2( n_pots, n_particles );
+ for (int i=0; i < numProductPotentials; ++i) {
+ const ProductPotentialConf& c = product_potential_confs[i];
+ product_potential_list[i] = make_uint2( n_pots, n_particles );
for (int j=0; j < c.indices.size(); ++j) {
unsigned int sp_i = simple_potential_map.at(c.potential_names[j]);
- cross_potentials[n_pots] = simple_potentials[sp_i];
- cross_potentials[n_pots++].pot = simple_potential_pots_d[sp_i];
+ product_potentials[n_pots] = simple_potentials[sp_i];
+ product_potentials[n_pots++].pot = simple_potential_pots_d[sp_i];
for (int k=0; k < c.indices[j].size(); ++k) {
particle_list[n_particles++] = c.indices[j][k];
}
}
- numCrossed[i] = c.indices.size();
+ productCount[i] = c.indices.size();
}
// Copy to device
size_t sz = sizeof(int)*n_particles;
- gpuErrchk(cudaMalloc(&cross_potential_particles_d, sz));
- gpuErrchk(cudaMemcpyAsync(cross_potential_particles_d, particle_list, sz,
+ gpuErrchk(cudaMalloc(&product_potential_particles_d, sz));
+ gpuErrchk(cudaMemcpyAsync(product_potential_particles_d, particle_list, sz,
cudaMemcpyHostToDevice));
sz = sizeof(SimplePotential)*n_pots;
- gpuErrchk(cudaMalloc(&cross_potentials_d, sz));
- gpuErrchk(cudaMemcpyAsync(cross_potentials_d, cross_potentials, sz,
+ gpuErrchk(cudaMalloc(&product_potentials_d, sz));
+ gpuErrchk(cudaMemcpyAsync(product_potentials_d, product_potentials, sz,
cudaMemcpyHostToDevice));
- sz = sizeof(uint2)*numCrossPotentials;
- gpuErrchk(cudaMalloc(&cross_potential_list_d, sz));
- gpuErrchk(cudaMemcpyAsync(cross_potential_list_d, cross_potential_list, sz,
+ sz = sizeof(uint2)*numProductPotentials;
+ gpuErrchk(cudaMalloc(&product_potential_list_d, sz));
+ gpuErrchk(cudaMemcpyAsync(product_potential_list_d, product_potential_list, sz,
cudaMemcpyHostToDevice));
- sz = sizeof(unsigned short)*numCrossPotentials;
- gpuErrchk(cudaMalloc(&numCrossed_d, sz));
- gpuErrchk(cudaMemcpyAsync(numCrossed_d, numCrossed, sz,
+ sz = sizeof(unsigned short)*numProductPotentials;
+ gpuErrchk(cudaMalloc(&productCount_d, sz));
+ gpuErrchk(cudaMemcpyAsync(productCount_d, productCount, sz,
cudaMemcpyHostToDevice));
// Clean up
delete[] particle_list;
- delete[] cross_potentials;
- delete[] cross_potential_list;
- delete[] numCrossed;
+ delete[] product_potentials;
+ delete[] product_potential_list;
+ delete[] productCount;
}
gpuErrchk(cudaDeviceSynchronize());
diff --git a/src/ComputeForce.cuh b/src/ComputeForce.cuh
index eb01f2f..275764f 100644
--- a/src/ComputeForce.cuh
+++ b/src/ComputeForce.cuh
@@ -890,24 +890,26 @@ void computeTabulatedBondAngles(Vector3* force,
}
__global__
-void computeCrossPotentials(Vector3* force,
- Vector3* __restrict__ pos,
- BaseGrid* __restrict__ sys,
- int numCrossPotentials,
- int* __restrict__ crossPotentialParticles,
- SimplePotential* __restrict__ potentialList,
- uint2* __restrict__ crossPotential_list,
- unsigned short* __restrict__ numCrossed,
- float* energy, bool get_energy) {
+void computeProductPotentials(Vector3* force,
+ Vector3* __restrict__ pos,
+ BaseGrid* __restrict__ sys,
+ int numProductPotentials,
+ int* __restrict__ productPotentialParticles,
+ SimplePotential* __restrict__ potentialList,
+ uint2* __restrict__ productPotential_list,
+ unsigned short* __restrict__ productCount,
+ float* energy, bool get_energy) {
/*
- crossPotential_list[i].x : index of first potential in potentialList for i_th crossPotential
- crossPotential_list[i].y : index of first atom in crossPotentialParticles for i_th crossPotential
+ productPotential_list[i].x : index of first potential in potentialList for i_th productPotential
+ productPotential_list[i].y : index of first atom in productPotentialParticles for i_th productPotential
- for three potentials, angle, bond, angle, we would have the following atomic indices in crossPotentialParticles:
- pot1 : crossPotential_list[i].y, crossPotential_list[i].y + 1 , crossPotential_list[i].y + 2
- pot2 : crossPotential_list[i].y + 3, crossPotential_list[i].y + 4
+ for three potentials, angle, bond, angle, we would have the following atomic indices in productPotentialParticles:
+ pot1 : productPotential_list[i].y, productPotential_list[i].y + 1 , productPotential_list[i].y + 2
+ pot2 : productPotential_list[i].y + 3, productPotential_list[i].y + 4
and
- pot3 : crossPotential_list[i].y + 5, crossPotential_list[i].y + 6, crossPotential_list[i].y + 7
+ pot3 : productPotential_list[i].y + 5, productPotential_list[i].y + 6, productPotential_list[i].y + 7
+
+ productCount[i] : number of potentials in the i_th productPotential
*/
// CRAPPY NAIVE IMPLEMENTATION
@@ -915,22 +917,22 @@ void computeCrossPotentials(Vector3* force,
float2 energy_and_deriv[MAX_XPOTS];
float tmp_force;
- for (int i = threadIdx.x+blockIdx.x*blockDim.x; i<numCrossPotentials; i+=blockDim.x*gridDim.x) {
- unsigned short num_pots = numCrossed[i];
+ for (int i = threadIdx.x+blockIdx.x*blockDim.x; i<numProductPotentials; i+=blockDim.x*gridDim.x) {
+ unsigned short num_pots = productCount[i];
- unsigned int part_idx = crossPotential_list[i].y;
+ unsigned int part_idx = productPotential_list[i].y;
#pragma unroll
for (unsigned short int j = 0; j < MAX_XPOTS; ++j) {
if (j == num_pots) break;
- SimplePotential& p = potentialList[ crossPotential_list[i].x + j ];
+ SimplePotential& p = potentialList[ productPotential_list[i].x + j ];
// Hidden branch divergence in compute_value => sort potentials by type before running kernel
- float tmp = p.compute_value(pos,sys, &crossPotentialParticles[part_idx]);
+ float tmp = p.compute_value(pos,sys, &productPotentialParticles[part_idx]);
energy_and_deriv[j] = p.compute_energy_and_deriv(tmp);
part_idx += p.type==BOND? 2: p.type==ANGLE? 3: 4;
}
- part_idx = crossPotential_list[i].y;
+ part_idx = productPotential_list[i].y;
#pragma unroll
for (unsigned short int j = 0; j < MAX_XPOTS; ++j) {
if (j == num_pots) break;
@@ -945,8 +947,8 @@ void computeCrossPotentials(Vector3* force,
// TODO add energy
// TODO make it work with replicas
- SimplePotential& p = potentialList[ crossPotential_list[i].x + j ];
- p.apply_force(pos,sys, force, &crossPotentialParticles[part_idx], tmp_force);
+ SimplePotential& p = potentialList[ productPotential_list[i].x + j ];
+ p.apply_force(pos,sys, force, &productPotentialParticles[part_idx], tmp_force);
part_idx += p.type==BOND? 2: p.type==ANGLE? 3: 4;
}
}
diff --git a/src/ComputeForce.h b/src/ComputeForce.h
index 1801267..d774e6a 100644
--- a/src/ComputeForce.h
+++ b/src/ComputeForce.h
@@ -24,7 +24,7 @@
#include "TabulatedPotential.h"
#include "TabulatedAngle.h"
#include "TabulatedDihedral.h"
-#include "CrossPotential.h"
+#include "ProductPotential.h"
#include "GPUManager.h"
// #include <map>
@@ -90,7 +90,7 @@ public:
void copyToCUDA(int simNum, int *type, Bond* bonds, int2* bondMap, Exclude* excludes, int2* excludeMap, Angle* angles, Dihedral* dihedrals, const Restraint* const restraints, const BondAngle* const bondAngles,
const XpotMap simple_potential_map,
const std::vector<SimplePotential> simple_potentials,
- const CrossPotentialConf* const cross_potential_confs);
+ const ProductPotentialConf* const product_potential_confs);
void copyToCUDA(Vector3* forceInternal, Vector3* pos, Vector3* mom);
void copyToCUDA(Vector3* forceInternal, Vector3* pos, Vector3* mom, float* random);
@@ -268,14 +268,13 @@ private:
BondAngle* bondAngles_d;
int4* bondAngleList_d;
- int numCrossPotentials;
+ int numProductPotentials;
float** simple_potential_pots_d;
SimplePotential* simple_potentials_d;
- int* cross_potential_particles_d;
- SimplePotential* cross_potentials_d;
- uint2* cross_potential_list_d;
- // ushort4* cross_potential_particle_counts_d;
- unsigned short* numCrossed_d;
+ int* product_potential_particles_d;
+ SimplePotential* product_potentials_d;
+ uint2* product_potential_list_d;
+ unsigned short* productCount_d;
int3* bondList_d;
int4* angleList_d;
diff --git a/src/Configuration.cpp b/src/Configuration.cpp
index 2ce832f..b08fdd3 100644
--- a/src/Configuration.cpp
+++ b/src/Configuration.cpp
@@ -2,7 +2,7 @@
#include "Angle.h"
#include "Dihedral.h"
#include "Restraint.h"
-#include "CrossPotential.h"
+#include "ProductPotential.h"
#include <cmath>
#include <cassert>
#include <stdlib.h> /* srand, rand */
@@ -273,7 +273,7 @@ Configuration::Configuration(const char* config_file, int simNum, bool debug) :
if (readDihedralsFromFile) readDihedrals();
if (readRestraintsFromFile) readRestraints();
if (readBondAnglesFromFile) readBondAngles();
- if (readCrossPotentialsFromFile) readCrossPotentials();
+ if (readProductPotentialsFromFile) readProductPotentials();
if (temperatureGridFile.length() != 0) {
@@ -635,7 +635,7 @@ Configuration::~Configuration() {
if (angles != NULL) delete[] angles;
if (dihedrals != NULL) delete[] dihedrals;
if (bondAngles != NULL) delete[] bondAngles;
- if (crossPotentials != NULL) delete[] crossPotentials;
+ if (productPotentials != NULL) delete[] productPotentials;
delete[] numPartsOfType;
@@ -871,8 +871,8 @@ void Configuration::setDefaults() {
numBondAngles = 0;
bondAngles = NULL;
- readCrossPotentialsFromFile = false;
- numCrossPotentials = 0;
+ readProductPotentialsFromFile = false;
+ numProductPotentials = 0;
readRestraintsFromFile = false;
@@ -1143,12 +1143,12 @@ int Configuration::readParameters(const char * config_file) {
bondAngleFile = value;
readBondAnglesFromFile = true;
}
- } else if (param == String("inputCrossPotentials")) {
+ } else if (param == String("inputProductPotentials")) {
if (readBondAnglesFromFile) {
- printf("WARNING: More than one cross potential file specified. Ignoring new file.\n");
+ printf("WARNING: More than one product potential file specified. Ignoring new file.\n");
} else {
- crossPotentialFile = value;
- readCrossPotentialsFromFile = true;
+ productPotentialFile = value;
+ readProductPotentialsFromFile = true;
}
} else if (param == String("tabulatedAngleFile")) {
if (numTabAngleFiles >= atfcap) {
@@ -2016,20 +2016,20 @@ void Configuration::readBondAngles() {
// angles[i].print();
}
-void Configuration::readCrossPotentials() {
- FILE* inp = fopen(crossPotentialFile.val(), "r");
+void Configuration::readProductPotentials() {
+ FILE* inp = fopen(productPotentialFile.val(), "r");
char line[256];
int capacity = 256;
- numCrossPotentials = 0;
- crossPotentials = new CrossPotentialConf[capacity];
+ numProductPotentials = 0;
+ productPotentials = new ProductPotentialConf[capacity];
// If the angle file cannot be found, exit the program
if (inp == NULL) {
- printf("WARNING: Could not open `%s'.\n", crossPotentialFile.val());
- printf("This simulation will not use cross potentials.\n");
+ printf("WARNING: Could not open `%s'.\n", productPotentialFile.val());
+ printf("This simulation will not use product potentials.\n");
return;
}
- printf("DEBUG: READING CROSSPOT FILE\n");
+ printf("DEBUG: READING PRODUCT POTENTAL FILE\n");
std::vector<std::vector<int>> indices;
std::vector<int> tmp;
std::vector<String> pot_names;
@@ -2045,12 +2045,12 @@ void Configuration::readCrossPotentials() {
tmp.clear();
pot_names.clear();
- printf("\rDEBUG: reading line %d",numCrossPotentials+1);
+ printf("\rDEBUG: reading line %d",numProductPotentials+1);
- // Legitimate CrossPotential inputs have at least 7 tokens
+ // Legitimate ProductPotential inputs have at least 7 tokens
// BONDANGLE | INDEX1 | INDEX2 | INDEX3 | POT_FILENAME1 | INDEX4 | INDEX5 | POT_FILENAME2 ...
if (numTokens < 7) {
- printf("WARNING: Invalid cross potential input line (too few tokens %d): %s\n", numTokens, line);
+ printf("WARNING: Invalid product potential input line (too few tokens %d): %s\n", numTokens, line);
continue;
}
@@ -2070,7 +2070,7 @@ void Configuration::readCrossPotentials() {
// Could not find fileName in dictionary, so read and add it
unsigned int s = tmp.size();
if (s < 2 || s > 4) {
- printf("WARNING: Invalid cross potential input line (indices of potential %d == %d): %s\n", i, s, line);
+ printf("WARNING: Invalid product potential input line (indices of potential %d == %d): %s\n", i, s, line);
continue;
}
@@ -2087,21 +2087,21 @@ void Configuration::readCrossPotentials() {
}
}
- if (numCrossPotentials >= capacity) {
- CrossPotentialConf* temp = crossPotentials;
+ if (numProductPotentials >= capacity) {
+ ProductPotentialConf* temp = productPotentials;
capacity *= 2;
- crossPotentials = new CrossPotentialConf[capacity];
- for (int i = 0; i < numCrossPotentials; i++)
- crossPotentials[i] = temp[i];
+ productPotentials = new ProductPotentialConf[capacity];
+ for (int i = 0; i < numProductPotentials; i++)
+ productPotentials[i] = temp[i];
delete[] temp;
}
- CrossPotentialConf a(indices, pot_names);
- crossPotentials[numCrossPotentials++] = a;
+ ProductPotentialConf a(indices, pot_names);
+ productPotentials[numProductPotentials++] = a;
delete[] tokenList;
}
printf("\nDEBUG: Sorting\n");
- std::sort(crossPotentials, crossPotentials + numCrossPotentials, compare());
+ std::sort(productPotentials, productPotentials + numProductPotentials, compare());
// for(int i = 0; i < numAngles; i++)
// angles[i].print();
@@ -2721,7 +2721,7 @@ bool Configuration::compare::operator()(const BondAngle& lhs, const BondAngle& r
return lhs.ind4 < rhs.ind4;
}
-bool Configuration::compare::operator()(const CrossPotentialConf& lhs, const CrossPotentialConf& rhs) {
+bool Configuration::compare::operator()(const ProductPotentialConf& lhs, const ProductPotentialConf& rhs) {
int diff = rhs.indices.size() - lhs.indices.size();
if (diff != 0) return diff > 0;
diff --git a/src/Configuration.h b/src/Configuration.h
index 00fddec..f956b92 100644
--- a/src/Configuration.h
+++ b/src/Configuration.h
@@ -25,7 +25,7 @@
#include "TrajectoryWriter.h"
#include "TabulatedPotential.h"
#include "TabulatedAngle.h"
-#include "CrossPotential.h"
+#include "ProductPotential.h"
#include "GPUManager.h"
#include "RigidBodyType.h"
#include "RigidBody.h"
@@ -50,7 +50,7 @@ class Configuration {
bool operator()(const Angle& lhs, const Angle& rhs);
bool operator()(const Dihedral& lhs, const Dihedral& rhs);
bool operator()(const BondAngle& lhs, const BondAngle& rhs);
- bool operator()(const CrossPotentialConf& lhs, const CrossPotentialConf& rhs);
+ bool operator()(const ProductPotentialConf& lhs, const ProductPotentialConf& rhs);
};
void setDefaults();
@@ -267,11 +267,11 @@ public:
Restraint* restraints;
- void readCrossPotentials();
- String crossPotentialFile;
- int numCrossPotentials;
- bool readCrossPotentialsFromFile;
- CrossPotentialConf* crossPotentials;
+ void readProductPotentials();
+ String productPotentialFile;
+ int numProductPotentials;
+ bool readProductPotentialsFromFile;
+ ProductPotentialConf* productPotentials;
// boost::unordered_map<String, unsigned int> simple_potential_ids;
XpotMap simple_potential_ids;
std::vector<SimplePotential> simple_potentials;
diff --git a/src/GrandBrownTown.cu b/src/GrandBrownTown.cu
index 27e02b0..ef6ef5d 100644
--- a/src/GrandBrownTown.cu
+++ b/src/GrandBrownTown.cu
@@ -262,7 +262,7 @@ GrandBrownTown::GrandBrownTown(const Configuration& c, const char* outArg,
internal = new ComputeForce(c, numReplicas);
//MLog: I did the other halve of the copyToCUDA function from the Configuration class here, keep an eye on any mistakes that may occur due to the location.
- internal -> copyToCUDA(c.simNum, c.type, c.bonds, c.bondMap, c.excludes, c.excludeMap, c.angles, c.dihedrals, c.restraints, c.bondAngles, c.simple_potential_ids, c.simple_potentials, c.crossPotentials );
+ internal -> copyToCUDA(c.simNum, c.type, c.bonds, c.bondMap, c.excludes, c.excludeMap, c.angles, c.dihedrals, c.restraints, c.bondAngles, c.simple_potential_ids, c.simple_potentials, c.productPotentials );
if (numGroupSites > 0) init_cuda_group_sites();
// TODO: check for duplicate potentials
diff --git a/src/ProductPotential.h b/src/ProductPotential.h
new file mode 100644
index 0000000..ff918e6
--- /dev/null
+++ b/src/ProductPotential.h
@@ -0,0 +1,30 @@
+#pragma once
+
+#ifdef __CUDACC__
+ #define HOST __host__
+ #define DEVICE __device__
+#else
+ #define HOST
+ #define DEVICE
+#endif
+
+#include "useful.h"
+#include <cuda.h>
+
+
+class ProductPotentialConf {
+public:
+ ProductPotentialConf() {}
+ ProductPotentialConf( std::vector< std::vector<int> > indices, std::vector<String> potential_names ) :
+ indices(indices), potential_names(potential_names) { }
+
+ std::vector< std::vector<int> > indices; /* indices of particles */
+ std::vector<String> potential_names;
+
+ inline ProductPotentialConf(const ProductPotentialConf& a) : indices(a.indices), potential_names(a.potential_names) { }
+
+
+ /* String toString(); */
+ /* void print(); */
+};
+
--
GitLab