From 3c8b50218da8733598ad8d5d63f7bdb4151e6767 Mon Sep 17 00:00:00 2001
From: DiracMD <ninggujxiao@gmail.com>
Date: Fri, 1 Oct 2021 08:45:14 +0800
Subject: [PATCH] create my result

---
 Mine/wikistart/wikistart2/V2/v1/molecule.cc |  35 +++++++++++++
 Mine/wikistart/wikistart2/V2/v1/molecule.h  |  23 +++++++++
 Mine/wikistart/wikistart2/V2/v1/molecule.o  | Bin 0 -> 4112 bytes
 Mine/wikistart/wikistart2/V2/v1/water       | Bin 0 -> 13456 bytes
 Mine/wikistart/wikistart2/V2/v1/water.cc    |  25 +++++++++
 Mine/wikistart/wikistart2/V2/v1/water.o     | Bin 0 -> 3168 bytes
 Mine/wikistart/wikistart2/V2/v1/water1.cc   |  12 +++++
 Mine/wikistart/wikistart2/V3/geom.dat       |   4 ++
 Mine/wikistart/wikistart2/V3/molecule.cc    |  54 ++++++++++++++++++++
 Mine/wikistart/wikistart2/V3/molecule.h     |  23 +++++++++
 Mine/wikistart/wikistart2/V3/molecule.o     | Bin 0 -> 6520 bytes
 Mine/wikistart/wikistart2/V3/water          | Bin 0 -> 14432 bytes
 Mine/wikistart/wikistart2/V3/water.cc       |  14 +++++
 Mine/wikistart/wikistart2/V3/water.o        | Bin 0 -> 2816 bytes
 Mine/wikistart/wikistart2/V3/water1.cc      |  12 +++++
 Mine/wikistart/wikistart2/v1/molecule.cc    |  20 ++++++++
 Mine/wikistart/wikistart2/v1/molecule.h     |  23 +++++++++
 Mine/wikistart/wikistart2/v1/molecule.o     | Bin 0 -> 2720 bytes
 Mine/wikistart/wikistart2/v1/water          | Bin 0 -> 13456 bytes
 Mine/wikistart/wikistart2/v1/water.cc       |  39 ++++++++++++++
 Mine/wikistart/wikistart2/v1/water.o        | Bin 0 -> 3744 bytes
 Mine/wikistart/wikistart2/v1/water1.cc      |  12 +++++
 Mine/wikistart/wikistart4/con_stat.cc       |   0
 23 files changed, 296 insertions(+)
 create mode 100644 Mine/wikistart/wikistart2/V2/v1/molecule.cc
 create mode 100644 Mine/wikistart/wikistart2/V2/v1/molecule.h
 create mode 100644 Mine/wikistart/wikistart2/V2/v1/molecule.o
 create mode 100644 Mine/wikistart/wikistart2/V2/v1/water
 create mode 100644 Mine/wikistart/wikistart2/V2/v1/water.cc
 create mode 100644 Mine/wikistart/wikistart2/V2/v1/water.o
 create mode 100644 Mine/wikistart/wikistart2/V2/v1/water1.cc
 create mode 100644 Mine/wikistart/wikistart2/V3/geom.dat
 create mode 100644 Mine/wikistart/wikistart2/V3/molecule.cc
 create mode 100644 Mine/wikistart/wikistart2/V3/molecule.h
 create mode 100644 Mine/wikistart/wikistart2/V3/molecule.o
 create mode 100644 Mine/wikistart/wikistart2/V3/water
 create mode 100644 Mine/wikistart/wikistart2/V3/water.cc
 create mode 100644 Mine/wikistart/wikistart2/V3/water.o
 create mode 100644 Mine/wikistart/wikistart2/V3/water1.cc
 create mode 100644 Mine/wikistart/wikistart2/v1/molecule.cc
 create mode 100644 Mine/wikistart/wikistart2/v1/molecule.h
 create mode 100644 Mine/wikistart/wikistart2/v1/molecule.o
 create mode 100644 Mine/wikistart/wikistart2/v1/water
 create mode 100644 Mine/wikistart/wikistart2/v1/water.cc
 create mode 100644 Mine/wikistart/wikistart2/v1/water.o
 create mode 100644 Mine/wikistart/wikistart2/v1/water1.cc
 create mode 100644 Mine/wikistart/wikistart4/con_stat.cc

diff --git a/Mine/wikistart/wikistart2/V2/v1/molecule.cc b/Mine/wikistart/wikistart2/V2/v1/molecule.cc
new file mode 100644
index 0000000..bd69fe3
--- /dev/null
+++ b/Mine/wikistart/wikistart2/V2/v1/molecule.cc
@@ -0,0 +1,35 @@
+#include "molecule.h"
+#include <cstdio>
+ 
+void Molecule::print_geom()
+{
+  for(int i=0; i < natom; i++)
+    printf("%d %8.5f %8.5f %8.5f\n", zvals[i], geom[i][0], geom[i][1], geom[i][2]);
+}
+ 
+void Molecule::translate(double x, double y, double z)
+{
+  for(int i=0; i < natom; i++) {
+     geom[i][0] += x;
+     geom[i][1] += y;
+     geom[i][2] += z;
+  }
+}
+ 
+Molecule::Molecule(int n, int q)
+{
+  natom = n;
+  charge = q;
+  zvals = new int[natom];
+  geom = new double* [natom];
+  for(int i=0; i < natom; i++)
+    geom[i] = new double[3];
+}
+
+Molecule::~Molecule()
+{
+  delete[] zvals;
+  for(int i=0; i < natom; i++)
+    delete[] geom[i];
+  delete[] geom;
+}
\ No newline at end of file
diff --git a/Mine/wikistart/wikistart2/V2/v1/molecule.h b/Mine/wikistart/wikistart2/V2/v1/molecule.h
new file mode 100644
index 0000000..59085b9
--- /dev/null
+++ b/Mine/wikistart/wikistart2/V2/v1/molecule.h
@@ -0,0 +1,23 @@
+#include <string>
+ 
+using namespace std;
+ 
+class Molecule
+{
+  public:
+    int natom;
+    int charge;
+    int *zvals;
+    double **geom;
+    string point_group;
+ 
+    void print_geom();
+    void rotate(double phi);
+    void translate(double x, double y, double z);
+    double bond(int atom1, int atom2);
+    double angle(int atom1, int atom2, int atom3);
+    double torsion(int atom1, int atom2, int atom3, int atom4);
+ 
+    Molecule(int n,int q);
+    ~Molecule();
+};
diff --git a/Mine/wikistart/wikistart2/V2/v1/molecule.o b/Mine/wikistart/wikistart2/V2/v1/molecule.o
new file mode 100644
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diff --git a/Mine/wikistart/wikistart2/V2/v1/water b/Mine/wikistart/wikistart2/V2/v1/water
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diff --git a/Mine/wikistart/wikistart2/V2/v1/water.cc b/Mine/wikistart/wikistart2/V2/v1/water.cc
new file mode 100644
index 0000000..a3ebce7
--- /dev/null
+++ b/Mine/wikistart/wikistart2/V2/v1/water.cc
@@ -0,0 +1,25 @@
+#include "molecule.h"
+ 
+using namespace std;
+ 
+int main(int argc, char *argv[])
+{
+  Molecule h2o(3,0); 
+  h2o.zvals[0] = 8;
+  h2o.geom[0][0] =  0.000000000000;
+  h2o.geom[0][1] =  0.000000000000;
+  h2o.geom[0][2] = -0.122368916506;
+  h2o.zvals[1] = 1;
+  h2o.geom[1][0] =  0.000000000000;
+  h2o.geom[1][1] =  1.414995841403;
+  h2o.geom[1][2] =  0.971041753535;
+  h2o.zvals[2] = 1;
+  h2o.geom[2][0] =  0.000000000000;
+  h2o.geom[2][1] = -1.414995841403;
+  h2o.geom[2][2] =  0.971041753535;
+ 
+  h2o.print_geom();
+  h2o.translate(5, 0, 0);
+  h2o.print_geom();
+  return 0;
+}
diff --git a/Mine/wikistart/wikistart2/V2/v1/water.o b/Mine/wikistart/wikistart2/V2/v1/water.o
new file mode 100644
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diff --git a/Mine/wikistart/wikistart2/V2/v1/water1.cc b/Mine/wikistart/wikistart2/V2/v1/water1.cc
new file mode 100644
index 0000000..e9c75c6
--- /dev/null
+++ b/Mine/wikistart/wikistart2/V2/v1/water1.cc
@@ -0,0 +1,12 @@
+#include "molecule.h"
+ 
+using namespace std;
+ 
+int main(int argc, char *argv[])
+{
+    Molecule h2o("geom.dat",0);
+    h2o.print_geom();
+    h2o.translate(5, 0, 0);
+    h2o.print_geom();
+    return 0;
+}
diff --git a/Mine/wikistart/wikistart2/V3/geom.dat b/Mine/wikistart/wikistart2/V3/geom.dat
new file mode 100644
index 0000000..51c7b98
--- /dev/null
+++ b/Mine/wikistart/wikistart2/V3/geom.dat
@@ -0,0 +1,4 @@
+3
+8 0.000000000000  0.000000000000 -0.122368916506
+1 0.000000000000  1.414995841403  0.971041753535
+1 0.000000000000 -1.414995841403  0.971041753535
\ No newline at end of file
diff --git a/Mine/wikistart/wikistart2/V3/molecule.cc b/Mine/wikistart/wikistart2/V3/molecule.cc
new file mode 100644
index 0000000..3f2b177
--- /dev/null
+++ b/Mine/wikistart/wikistart2/V3/molecule.cc
@@ -0,0 +1,54 @@
+#include "molecule.h"
+#include <cstdio>
+ 
+void Molecule::print_geom()
+{
+  for(int i=0; i < natom; i++)
+    printf("%d %8.5f %8.5f %8.5f\n", zvals[i], geom[i][0], geom[i][1], geom[i][2]);
+}
+ 
+void Molecule::translate(double x, double y, double z)
+{
+  for(int i=0; i < natom; i++) {
+     geom[i][0] += x;
+     geom[i][1] += y;
+     geom[i][2] += z;
+  }
+}
+
+#include <iostream>
+#include <fstream>
+#include <iomanip>
+#include <cstdio>
+#include <cassert>
+
+Molecule::Molecule(const char *filename, int q)
+{
+  charge = q;
+
+  // open filename
+  std::ifstream is(filename);
+  assert(is.good());
+
+  // read the number of atoms from filename
+  is >> natom;
+
+  // allocate space
+  zvals = new int[natom];
+  geom = new double* [natom];
+  for(int i=0; i < natom; i++)
+    geom[i] = new double[3];
+
+  for(unsigned int i=0; i < natom; i++)
+    is >> zvals[i] >> geom[i][0] >> geom[i][1] >> geom[i][2];
+
+  is.close();
+}
+
+Molecule::~Molecule()
+{
+  delete[] zvals;
+  for(int i=0; i < natom; i++)
+    delete[] geom[i];
+  delete[] geom;
+}
\ No newline at end of file
diff --git a/Mine/wikistart/wikistart2/V3/molecule.h b/Mine/wikistart/wikistart2/V3/molecule.h
new file mode 100644
index 0000000..f8e911a
--- /dev/null
+++ b/Mine/wikistart/wikistart2/V3/molecule.h
@@ -0,0 +1,23 @@
+#include <string>
+ 
+using namespace std;
+ 
+class Molecule
+{
+  public:
+    int natom;
+    int charge;
+    int *zvals;
+    double **geom;
+    string point_group;
+ 
+    void print_geom();
+    void rotate(double phi);
+    void translate(double x, double y, double z);
+    double bond(int atom1, int atom2);
+    double angle(int atom1, int atom2, int atom3);
+    double torsion(int atom1, int atom2, int atom3, int atom4);
+ 
+    Molecule(const char *filename, int q);
+    ~Molecule();
+};
diff --git a/Mine/wikistart/wikistart2/V3/molecule.o b/Mine/wikistart/wikistart2/V3/molecule.o
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diff --git a/Mine/wikistart/wikistart2/V3/water.cc b/Mine/wikistart/wikistart2/V3/water.cc
new file mode 100644
index 0000000..5319310
--- /dev/null
+++ b/Mine/wikistart/wikistart2/V3/water.cc
@@ -0,0 +1,14 @@
+#include "molecule.h"
+
+using namespace std;
+
+int main(int argc, char *argv[])
+{
+  Molecule h2o("geom.dat", 0);
+
+  h2o.print_geom();
+  h2o.translate(5, 0, 0);
+  h2o.print_geom();
+
+  return 0;
+}
diff --git a/Mine/wikistart/wikistart2/V3/water.o b/Mine/wikistart/wikistart2/V3/water.o
new file mode 100644
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literal 0
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diff --git a/Mine/wikistart/wikistart2/V3/water1.cc b/Mine/wikistart/wikistart2/V3/water1.cc
new file mode 100644
index 0000000..e9c75c6
--- /dev/null
+++ b/Mine/wikistart/wikistart2/V3/water1.cc
@@ -0,0 +1,12 @@
+#include "molecule.h"
+ 
+using namespace std;
+ 
+int main(int argc, char *argv[])
+{
+    Molecule h2o("geom.dat",0);
+    h2o.print_geom();
+    h2o.translate(5, 0, 0);
+    h2o.print_geom();
+    return 0;
+}
diff --git a/Mine/wikistart/wikistart2/v1/molecule.cc b/Mine/wikistart/wikistart2/v1/molecule.cc
new file mode 100644
index 0000000..06fa86e
--- /dev/null
+++ b/Mine/wikistart/wikistart2/v1/molecule.cc
@@ -0,0 +1,20 @@
+#include "molecule.h"
+#include <cstdio>
+ 
+void Molecule::print_geom()
+{
+  for(int i=0; i < natom; i++)
+    printf("%d %8.5f %8.5f %8.5f\n", zvals[i], geom[i][0], geom[i][1], geom[i][2]);
+}
+ 
+void Molecule::translate(double x, double y, double z)
+{
+  for(int i=0; i < natom; i++) {
+     geom[i][0] += x;
+     geom[i][1] += y;
+     geom[i][2] += z;
+  }
+}
+ 
+Molecule::Molecule(){ }
+Molecule::~Molecule(){ }
diff --git a/Mine/wikistart/wikistart2/v1/molecule.h b/Mine/wikistart/wikistart2/v1/molecule.h
new file mode 100644
index 0000000..8498464
--- /dev/null
+++ b/Mine/wikistart/wikistart2/v1/molecule.h
@@ -0,0 +1,23 @@
+#include <string>
+ 
+using namespace std;
+ 
+class Molecule
+{
+  public:
+    int natom;
+    int charge;
+    int *zvals;
+    double **geom;
+    string point_group;
+ 
+    void print_geom();
+    void rotate(double phi);
+    void translate(double x, double y, double z);
+    double bond(int atom1, int atom2);
+    double angle(int atom1, int atom2, int atom3);
+    double torsion(int atom1, int atom2, int atom3, int atom4);
+ 
+    Molecule();
+    ~Molecule();
+};
diff --git a/Mine/wikistart/wikistart2/v1/molecule.o b/Mine/wikistart/wikistart2/v1/molecule.o
new file mode 100644
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literal 0
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diff --git a/Mine/wikistart/wikistart2/v1/water b/Mine/wikistart/wikistart2/v1/water
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diff --git a/Mine/wikistart/wikistart2/v1/water.cc b/Mine/wikistart/wikistart2/v1/water.cc
new file mode 100644
index 0000000..4796d5b
--- /dev/null
+++ b/Mine/wikistart/wikistart2/v1/water.cc
@@ -0,0 +1,39 @@
+#include "molecule.h"
+ 
+using namespace std;
+ 
+int main(int argc, char *argv[])
+{
+  Molecule h2o;
+ 
+  h2o.natom = 3;
+  h2o.charge = 0;
+  h2o.zvals = new int[h2o.natom];
+  h2o.geom = new double* [h2o.natom];
+  for(int i=0; i < h2o.natom; i++)
+    h2o.geom[i] = new double[3];
+ 
+  h2o.zvals[0] = 8;
+  h2o.geom[0][0] =  0.000000000000;
+  h2o.geom[0][1] =  0.000000000000;
+  h2o.geom[0][2] = -0.122368916506;
+  h2o.zvals[1] = 1;
+  h2o.geom[1][0] =  0.000000000000;
+  h2o.geom[1][1] =  1.414995841403;
+  h2o.geom[1][2] =  0.971041753535;
+  h2o.zvals[2] = 1;
+  h2o.geom[2][0] =  0.000000000000;
+  h2o.geom[2][1] = -1.414995841403;
+  h2o.geom[2][2] =  0.971041753535;
+ 
+  h2o.print_geom();
+  h2o.translate(5, 0, 0);
+  h2o.print_geom();
+ 
+  delete[] h2o.zvals;
+  for(int i=0; i < h2o.natom; i++)
+    delete[] h2o.geom[i];
+  delete[] h2o.geom;
+ 
+  return 0;
+}
diff --git a/Mine/wikistart/wikistart2/v1/water.o b/Mine/wikistart/wikistart2/v1/water.o
new file mode 100644
index 0000000000000000000000000000000000000000..158f2132334a0576880265f6a9d95c436c6a0618
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literal 0
HcmV?d00001

diff --git a/Mine/wikistart/wikistart2/v1/water1.cc b/Mine/wikistart/wikistart2/v1/water1.cc
new file mode 100644
index 0000000..e9c75c6
--- /dev/null
+++ b/Mine/wikistart/wikistart2/v1/water1.cc
@@ -0,0 +1,12 @@
+#include "molecule.h"
+ 
+using namespace std;
+ 
+int main(int argc, char *argv[])
+{
+    Molecule h2o("geom.dat",0);
+    h2o.print_geom();
+    h2o.translate(5, 0, 0);
+    h2o.print_geom();
+    return 0;
+}
diff --git a/Mine/wikistart/wikistart4/con_stat.cc b/Mine/wikistart/wikistart4/con_stat.cc
new file mode 100644
index 0000000..e69de29