From d43116b7d609fa9cabae4068d037c1af3a20dae8 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@gmail.com>
Date: Thu, 08 Aug 2019 17:42:46 +0000
Subject: [PATCH] An attempt to fix polymer error while recreating vesicle from vtu.
---
src/constvol.c | 30 ++++++++++++++++++++++--------
1 files changed, 22 insertions(+), 8 deletions(-)
diff --git a/src/constvol.c b/src/constvol.c
index 72e902a..63c07e0 100644
--- a/src/constvol.c
+++ b/src/constvol.c
@@ -1,3 +1,4 @@
+/* vim: set ts=4 sts=4 sw=4 noet : */
#include<stdlib.h>
#include<stdio.h>
#include<string.h>
@@ -12,7 +13,7 @@
ts_bool constvolume(ts_vesicle *vesicle, ts_vertex *vtx_avoid, ts_double Vol, ts_double *retEnergy, ts_vertex **vtx_moved_retval, ts_vertex **vtx_backup){
ts_vertex *vtx_moved;
ts_uint vtxind,i,j;
- ts_uint Ntries=3;
+ ts_uint Ntries=100;
ts_vertex *backupvtx;
ts_double Rv, dh, dvol, volFirst, voldiff, oenergy,delta_energy;
backupvtx=(ts_vertex *)calloc(sizeof(ts_vertex),10);
@@ -20,13 +21,22 @@
for(i=0;i<Ntries;i++){
vtxind=rand() % vesicle->vlist->n;
vtx_moved=vesicle->vlist->vtx[vtxind];
- /* chosen vertex must not be a nearest neighbour. TODO: probably must
+ /* chosen vertex must not be a nearest neighbour. WASTODO: probably must.
+ * DONE: solved below, when using different algorithm.
* extend search in case of bondflip */
- if(vtx_moved==vtx_avoid) continue;
+/* if(vtx_moved==vtx_avoid) continue;
for(j=0;j<vtx_moved->neigh_no;j++){
if(vtx_moved->neigh[j]==vtx_avoid) continue;
}
-
+*/
+/* different check of nearest neighbour (and second nearest neighbour) check.
+ * Checking the distance between vertex and vertex to be moved to assure
+ * constant volume. Solves upper todo problem. */
+
+ if(vtx_distance_sq(vtx_moved,vtx_avoid)<16.0*vesicle->dmax){
+ continue;
+ }
+
memcpy((void *)&backupvtx[0],(void *)vtx_moved,sizeof(ts_vertex));
//move vertex in specified direction. first try, test move!
@@ -36,11 +46,14 @@
vtx_moved->y=vtx_moved->y*(1.0-dh/Rv);
vtx_moved->z=vtx_moved->z*(1.0-dh/Rv);
+
+//SKIPPING FIRST CHECK of CONSTRAINTS. This is not a final move.
//check for constraints
- if(constvolConstraintCheck(vesicle, vtx_moved)==TS_FAIL){
+/* if(constvolConstraintCheck(vesicle, vtx_moved)==TS_FAIL){
vtx_moved=memcpy((void *)vtx_moved,(void *)&backupvtx[0],sizeof(ts_vertex));
- continue;
- }
+// continue;
+ break;
+ } */
// All checks OK!
dvol=0.0;
@@ -86,7 +99,8 @@
vtx_moved=memcpy((void *)vtx_moved,(void *)&backupvtx[0],sizeof(ts_vertex));
//also, restore normals
for(j=0;j<vtx_moved->tristar_no;j++) triangle_normal_vector(vtx_moved->tristar[j]);
- continue;
+// continue;
+ break;
}
dvol=volFirst;
--
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