--- trunk/OOPSE/libmdtools/NPTxyz.cpp	2003/11/06 22:01:37	855
+++ trunk/OOPSE/libmdtools/NPTxyz.cpp	2004/04/12 20:32:20	1097
@@ -1,4 +1,5 @@
 #include <math.h>
+#include "MatVec3.h"
 #include "Atom.hpp"
 #include "SRI.hpp"
 #include "AbstractClasses.hpp"
@@ -116,9 +117,8 @@ template<typename T> void NPTxyz<T>::evolveEtaB() {
   }
 }
 
-template<typename T> void NPTxyz<T>::getVelScaleA(double sc[3], double vel[3]) {
+template<typename T> void NPTxyz<T>::calcVelScale(void) {
   int i,j;
-  double vScale[3][3];
 
   for (i = 0; i < 3; i++ ) {
     for (j = 0; j < 3; j++ ) {
@@ -129,29 +129,20 @@ template<typename T> void NPTxyz<T>::getVelScaleA(doub
       }
     }
   }
+}
 
-  info->matVecMul3( vScale, vel, sc );
+template<typename T> void NPTxyz<T>::getVelScaleA(double sc[3], double vel[3]) {
+  matVecMul3( vScale, vel, sc );
 }
 
 template<typename T> void NPTxyz<T>::getVelScaleB(double sc[3], int index ){
-  int i,j;
+  int j;
   double myVel[3];
-  double vScale[3][3];
 
-  for (i = 0; i < 3; i++ ) {
-    for (j = 0; j < 3; j++ ) {
-      vScale[i][j] = eta[i][j];
-
-      if (i == j) {
-        vScale[i][j] += chi;
-      }
-    }
-  }
-
   for (j = 0; j < 3; j++)
     myVel[j] = oldVel[3*index + j];
 
-  info->matVecMul3( vScale, myVel, sc );
+  matVecMul3( vScale, myVel, sc );
 }
 
 template<typename T> void NPTxyz<T>::getPosScale(double pos[3], double COM[3],
@@ -162,7 +153,7 @@ template<typename T> void NPTxyz<T>::getPosScale(doubl
   for(j=0; j<3; j++)
     rj[j] = ( oldPos[index*3+j] + pos[j]) / 2.0 - COM[j];
 
-  info->matVecMul3( eta, rj, sc );
+  matVecMul3( eta, rj, sc );
 }
 
 template<typename T> void NPTxyz<T>::scaleSimBox( void ){
@@ -243,7 +234,7 @@ template<typename T> void NPTxyz<T>::scaleSimBox( void
     simError();
   } else {
     info->getBoxM(hm);
-    info->matMul3(hm, scaleMat, hmnew);
+    matMul3(hm, scaleMat, hmnew);
     info->setBoxM(hmnew);
   }
 }
@@ -279,9 +270,9 @@ template<typename T> double NPTxyz<T>::getConservedQua
 
   thermostat_potential = fkBT* integralOfChidt / eConvert;
 
-  info->transposeMat3(eta, a);
-  info->matMul3(a, eta, b);
-  trEta = info->matTrace3(b);
+  transposeMat3(eta, a);
+  matMul3(a, eta, b);
+  trEta = matTrace3(b);
 
   barostat_kinetic = NkBT * tb2 * trEta /
     (2.0 * eConvert);