From 7e4e8680323ed3d6622c184472a18d0ce1f47c89 Mon Sep 17 00:00:00 2001
From: Chris Maffeo <cmaffeo2@illinois.edu>
Date: Tue, 1 Oct 2024 15:30:27 -0500
Subject: [PATCH] Copy restart data when replicas are used
---
src/Configuration.cpp | 58 +++++++++++++++++++++++++++----------------
1 file changed, 36 insertions(+), 22 deletions(-)
diff --git a/src/Configuration.cpp b/src/Configuration.cpp
index d0017a1..6782d82 100644
--- a/src/Configuration.cpp
+++ b/src/Configuration.cpp
@@ -135,14 +135,17 @@ Configuration::Configuration(const char* config_file, int simNum, bool debug) :
posLast = new Vector3[(num+num_rb_attached_particles) * simNum];
{
- int pidx = 0;
- for (int i = 0; i < numRigidTypes; i++) { // Loop over RB types
- RigidBodyType &rbt = rigidBody[i];
- for (int j = 0; j < rbt.num; ++j) { // Loop over RBs
- for (const int& t: rbt.get_attached_particle_types()) {
- type[num+pidx] = t;
- serial[num+pidx] = num+pidx;
- pidx++;
+ for (size_t replica = 0; replica < simNum; ++replica) {
+ int pidx = 0;
+ for (int i = 0; i < numRigidTypes; i++) { // Loop over RB types
+ RigidBodyType &rbt = rigidBody[i];
+ for (int j = 0; j < rbt.num; ++j) { // Loop over RBs
+ for (const int& t: rbt.get_attached_particle_types()) {
+ size_t _idx = num+pidx+replica*(num+num_rb_attached_particles);
+ type[_idx] = t;
+ serial[_idx] = num+pidx;
+ pidx++;
+ }
}
}
}
@@ -167,6 +170,17 @@ Configuration::Configuration(const char* config_file, int simNum, bool debug) :
loadRestart(restartCoordinates.val());
printf("Loaded %d restart coordinates from `%s'.\n", num, restartCoordinates.val());
printf("Particle numbers specified in the configuration file will be ignored.\n");
+
+ // Copy restart data to replicas
+ for (size_t replica = 1; replica < simNum; ++replica) {
+ for (size_t i = 0; i < num; ++i) {
+ size_t _idx = i+replica*(num+num_rb_attached_particles);
+ type[_idx] = type[i];
+ serial[_idx] = serial[i];
+ pos[_idx] = pos[i];
+ }
+ }
+
loadedCoordinates = true;
//Han-Yi Chou Langevin dynamic
if (ParticleDynamicType == String("Langevin") || ParticleDynamicType == String("NoseHooverLangevin"))
@@ -209,7 +223,7 @@ Configuration::Configuration(const char* config_file, int simNum, bool debug) :
currType = j;
for (int s = 0; s < simNum; ++s)
- type[i + s*num] = currType;
+ type[i + s*(num+num_rb_attached_particles)] = currType;
serial[i] = currSerial++;
@@ -2191,19 +2205,19 @@ void Configuration::readRestraints() {
//populate the type list and serial list
void Configuration::populate() {
for (int repID = 0; repID < simNum; ++repID) {
- const int offset = repID * num;
- int pn = 0;
- int p = 0;
- for (int i = 0; i < num; ++i) {
- type[i + offset] = p;
- serial[i + offset] = currSerial++;
-
- if (++pn >= part[p].num) {
- p++;
- pn = 0;
- }
- }
- }
+ const int offset = repID * (num+num_rb_attached_particles);
+ int pn = 0;
+ int p = 0;
+ for (int i = 0; i < num; ++i) {
+ type[i + offset] = p;
+ serial[i + offset] = currSerial++;
+
+ if (++pn >= part[p].num) {
+ p++;
+ pn = 0;
+ }
+ }
+ }
}
bool Configuration::readBondFile(const String& value, int currBond) {
--
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