From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Thu, 14 Oct 2010 15:01:46 +0000 (+0200)
Subject: oups, forgot the basis trafo stuff
X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=4bf1f296842f64f5d99de024201192a704e1539a;p=physik%2Fposic.git

oups, forgot the basis trafo stuff
---

diff --git a/moldyn.c b/moldyn.c
index d715c52..33224a6 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -2319,6 +2319,7 @@ int velocity_verlet(t_moldyn *moldyn) {
 
 		/* constraint relaxation */
 		if(crtt) {
+			// forces
 			basis_trafo(&(atom[i].f),FORWARD,
 			            trafo_angle[2*i],trafo_angle[2*i+1]);
 			if(constraints[3*i])
@@ -2329,6 +2330,17 @@ int velocity_verlet(t_moldyn *moldyn) {
 				atom[i].f.z=0;
 			basis_trafo(&(atom[i].f),BACKWARD,
 			            trafo_angle[2*i],trafo_angle[2*i+1]);
+			// velocities
+			basis_trafo(&(atom[i].v),FORWARD,
+			            trafo_angle[2*i],trafo_angle[2*i+1]);
+			if(constraints[3*i])
+				atom[i].v.x=0;
+			if(constraints[3*i+1])
+				atom[i].v.y=0;
+			if(constraints[3*i+2])
+				atom[i].v.z=0;
+			basis_trafo(&(atom[i].v),BACKWARD,
+			            trafo_angle[2*i],trafo_angle[2*i+1]);
 		}
 
 #ifndef QUENCH
@@ -2369,6 +2381,7 @@ int velocity_verlet(t_moldyn *moldyn) {
 
 		/* constraint relaxation */
 		if(crtt) {
+			// forces
 			basis_trafo(&(atom[i].f),FORWARD,
 			            trafo_angle[2*i],trafo_angle[2*i+1]);
 			if(constraints[3*i])
@@ -2379,6 +2392,17 @@ int velocity_verlet(t_moldyn *moldyn) {
 				atom[i].f.z=0;
 			basis_trafo(&(atom[i].f),BACKWARD,
 			            trafo_angle[2*i],trafo_angle[2*i+1]);
+			// velocities
+			basis_trafo(&(atom[i].v),FORWARD,
+			            trafo_angle[2*i],trafo_angle[2*i+1]);
+			if(constraints[3*i])
+				atom[i].v.x=0;
+			if(constraints[3*i+1])
+				atom[i].v.y=0;
+			if(constraints[3*i+2])
+				atom[i].v.z=0;
+			basis_trafo(&(atom[i].v),BACKWARD,
+			            trafo_angle[2*i],trafo_angle[2*i+1]);
 		}
 
 		/* again velocities [actually v(t+tau)] */