p4vasp for windows install

/* * p4vasp is a GUI-program and library for processing outputs of the * Vienna Ab-inition Simulation Package (VASP) * (see http://cms.mpi.univie.ac.at/vasp/Welcome.html) * * Copyright (C) 2003 Orest Dubay <odubay@users.sourceforge.net> * * This program is free software; you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation; either version 2 of the License, or * (at your option) any later version. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with this program; if not, write to the Free Software * Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA */ #ifndef _MATH_H #include <math.h> #endif #include <stdio.h> #include <p4vasp/Exceptions.h> double *createvec3d(double x,double y,double z){ double *v= new double [3]; v[0]=x; v[1]=y; v[2]=z; return v; } void setvec3d(double *dest,double x,double y,double z){ dest[0]=x; dest[1]=y; dest[2]=z; } void deletevec3d(double *dest){ if (dest!=NULL){ delete dest; dest=NULL; } } double *createmat3d(double a11,double a12,double a13, double a21,double a22,double a23, double a31,double a32,double a33){ double *m = new double[9]; m[0]=a11; m[1]=a12; m[2]=a13; m[3]=a21; m[4]=a22; m[5]=a23; m[6]=a31; m[7]=a32; m[8]=a33; return m; } void setmat3d(double *dest, double a11,double a12,double a13, double a21,double a22,double a23, double a31,double a32,double a33){ dest[0]=a11; dest[1]=a12; dest[2]=a13; dest[3]=a21; dest[4]=a22; dest[5]=a23; dest[6]=a31; dest[7]=a32; dest[8]=a33; } void deletemat3d(double *dest){ if (dest!=NULL){ delete dest; dest=NULL; } } double getVecElement3d(double *dest, int i){ #if CHECK>0 if (dest==NULL){ NTHROW_NP_EXC("dest=NULL in getVecElement3d(dest,i)"); } if ((i<0) || (i>=3)){ NTHROW_R_EXC("Index out of range in getVecElement3d(dest,i)",0,3,i); } #endif return dest[i]; } void setVecElement3d(double *dest, int i,double value){ #if CHECK>0 if (dest==NULL){ NTHROW_NP_EXC("dest=NULL in setVecElement3d(dest,i,value)"); } if ((i<0) || (i>=3)){ NTHROW_R_EXC("Index out of range in setVecElement3d(dest,i,value)",0,3,i); } #endif dest[i]=value; } double *getMatVecElement3d(double *m, int i){ #if CHECK>0 if (m==NULL){ NTHROW_NP_EXC("m=NULL in getMatVecElement3d(m,i)"); } if ((i<0) || (i>=3)){ NTHROW_R_EXC("Index out of range in getMatVecElement3d(m,i)",0,3,i); } #endif return &m[3*i]; } void setMatVecElement3d(double *m, int i,double *v){ #if CHECK>0 if (m==NULL){ NTHROW_NP_EXC("m=NULL in setMatVecElement3d(m,i,value)"); } if (v==NULL){ NTHROW_NP_EXC("value=NULL in setMatVecElement3d(m,i,value)"); } if ((i<0) || (i>=3)){ NTHROW_R_EXC("Index out of range in setMatVecElement3d(m,i,value)",0,3,i); } #endif m[3*i] =v[0]; m[3*i+1]=v[1]; m[3*i+2]=v[2]; } double getMatElement3d(double *m, int i,int j){ #if CHECK>0 if (m==NULL){ NTHROW_NP_EXC("m=NULL in getMatElement3d(m,i,j)"); } if ((i<0) || (i>=3)){ NTHROW_R_EXC("Index i out of range in getMatElement3d(m,i,j)",0,3,i); } if ((j<0) || (j>=3)){ NTHROW_R_EXC("Index j out of range in getMatElement3d(m,i,j)",0,3,j); } #endif return m[3*i+j]; } void setMatElement3d(double *m, int i,int j,double value){ #if CHECK>0 if (m==NULL){ NTHROW_NP_EXC("m=NULL in setMatElement3d(m,i,j,value)"); } if ((i<0) || (i>=3)){ NTHROW_R_EXC("Index i out of range in setMatElement3d(m,i,j,value)",0,3,i); } if ((j<0) || (j>=3)){ NTHROW_R_EXC("Index j out of range in setMatElement3d(m,i,j,value)",0,3,j); } #endif m[3*i+j]=value; } double *add3d(double *dest,double *a){ #if CHECK>0 if (dest==NULL){ NTHROW_NP_EXC("dest=NULL in add3d(dest,a)"); } if (a==NULL){ NTHROW_NP_EXC("a=NULL in add3d(dest,a)"); } #endif dest[0]+=a[0]; dest[1]+=a[1]; dest[2]+=a[2]; return dest; } double *plus3d(double *dest,double *a,double *b){ #if CHECK>0 if (dest==NULL){ NTHROW_NP_EXC("dest=NULL in plus3d(dest,a,b)"); } if (a==NULL){ NTHROW_NP_EXC("a=NULL in plus3d(dest,a,b)"); } if (b==NULL){ NTHROW_NP_EXC("b=NULL in plus3d(dest,a,b)"); } #endif dest[0]=a[0]+b[0]; dest[1]=a[1]+b[1]; dest[2]=a[2]+b[2]; return dest; } double *createplus3d(double *a,double *b){ double *dest = new double[3]; #if CHECK>0 if (dest==NULL){ NTHROW_MA_EXC("dest allocation failed in createplus3d(a,b)"); } if (a==NULL){ NTHROW_NP_EXC("a=NULL in createplus3d(a,b)"); } if (b==NULL){ NTHROW_NP_EXC("b=NULL in createplus3d(a,b)"); } #endif dest[0]=a[0]+b[0]; dest[1]=a[1]+b[1]; dest[2]=a[2]+b[2]; return dest; } double *createplusmat3d(double *a,double *b){ double *dest = new double[9]; #if CHECK>0 if (dest==NULL){ NTHROW_MA_EXC("dest allocation failed in createplusmat3d(a,b)"); } if (a==NULL){ NTHROW_NP_EXC("a=NULL in createplusmat3d(a,b)"); } if (b==NULL){ NTHROW_NP_EXC("b=NULL in createplusmat3d(a,b)"); } #endif dest[0]=a[0]+b[0]; dest[1]=a[1]+b[1]; dest[2]=a[2]+b[2]; dest[3]=a[3]+b[3]; dest[4]=a[4]+b[4]; dest[5]=a[5]+b[5]; dest[6]=a[6]+b[6]; dest[7]=a[7]+b[7]; dest[8]=a[8]+b[8]; return dest; } double *sub3d(double *dest,double *a){ #if CHECK>0 if (dest==NULL){ NTHROW_NP_EXC("dest=NULL in sub3d(dest,a)"); } if (a==NULL){ NTHROW_NP_EXC("a=NULL in sub3d(dest,a)"); } #endif dest[0]-=a[0]; dest[1]-=a[1]; dest[2]-=a[2]; return dest; } double *minus3d(double *dest,double *a,double *b){ #if CHECK>0 if (dest==NULL){ NTHROW_NP_EXC("dest=NULL in minus3d(dest,a,b)"); } if (a==NULL){ NTHROW_NP_EXC("a=NULL in minus3d(dest,a,b)"); } if (b==NULL){ NTHROW_NP_EXC("b=NULL in minus3d(dest,a,b)"); } #endif dest[0]=a[0]-b[0]; dest[1]=a[1]-b[1]; dest[2]=a[2]-b[2]; return dest; } double *createminus3d(double *a,double *b){ double *dest = new double[3]; #if CHECK>0 if (dest==NULL){ NTHROW_MA_EXC("dest allocation failed in createminus3d(a,b)"); } if (a==NULL){ NTHROW_NP_EXC("a=NULL in createminus3d(a,b)"); } if (b==NULL){ NTHROW_NP_EXC("b=NULL in createminus3d(a,b)"); } #endif dest[0]=a[0]-b[0]; dest[1]=a[1]-b[1]; dest[2]=a[2]-b[2]; return dest; } double *createminusmat3d(double *a,double *b){ double *dest = new double[9]; #if CHECK>0 if (dest==NULL){ NTHROW_MA_EXC("dest allocation failed in createminusmat3d(a,b)"); } if (a==NULL){ NTHROW_NP_EXC("a=NULL in createminusmat3d(a,b)"); } if (b==NULL){ NTHROW_NP_EXC("b=NULL in createminusmat3d(a,b)"); } #endif dest[0]=a[0]-b[0]; dest[1]=a[1]-b[1]; dest[2]=a[2]-b[2]; dest[3]=a[3]-b[3]; dest[4]=a[4]-b[4]; dest[5]=a[5]-b[5]; dest[6]=a[6]-b[6]; dest[7]=a[7]-b[7]; dest[8]=a[8]-b[8]; return dest; } double *createneg3d(double *v){ double *dest = new double[3]; #if CHECK>0 if (dest==NULL){ NTHROW_MA_EXC("dest allocation failed in createneg3d(v)"); } if (v==NULL){ NTHROW_NP_EXC("createneg3d(NULL)"); } #endif dest[0]=-v[0]; dest[1]=-v[1]; dest[2]=-v[2]; return dest; } double *createnegmat3d(double *m){ double *dest = new double[9]; #if CHECK>0 if (dest==NULL){ NTHROW_MA_EXC("dest allocation failed in createnegmat3d(m)"); } if (m==NULL){ NTHROW_NP_EXC("createnegmat3d(NULL)"); } #endif dest[0]=-m[0]; dest[1]=-m[1]; dest[2]=-m[2]; dest[3]=-m[3];