From ca56bf2acd6ab27c502b40759fc2ce88c7063cd9 Mon Sep 17 00:00:00 2001 From: Tjerk Straatsma Date: Fri, 25 Jan 2008 01:15:18 +0000 Subject: [PATCH] Update java tools to reflect new segment file format --- src/java/AngleDefinition.java | 28 +++++++++-- src/java/AtomDefinition.java | 42 +++++++++++------ src/java/BondDefinition.java | 26 +++++++++-- src/java/GNUmakefile | 8 ++-- src/java/ImproperDefinition.java | 35 +++++++++++--- src/java/Segment.java | 71 +++++++++++++++++++++------- src/java/TorsionDefinition.java | 35 +++++++++++--- src/java/nwchem_Segment.java | 80 +++++++++++++++++++++++--------- src/java/whichjava.java | 3 +- 9 files changed, 249 insertions(+), 79 deletions(-) diff --git a/src/java/AngleDefinition.java b/src/java/AngleDefinition.java index 3984bd81e1..5edc123d8b 100644 --- a/src/java/AngleDefinition.java +++ b/src/java/AngleDefinition.java @@ -6,7 +6,25 @@ public class AngleDefinition{ public int type, source; public int source1,source2,source3; public double angle1,angle2,angle3,force1,force2,force3; - + + public AngleDefinition(String card1, String card2, String card3, String card4){ + atomi=Integer.parseInt(card1.substring(5,10).trim()); + atomj=Integer.parseInt(card1.substring(10,15).trim()); + atomk=Integer.parseInt(card1.substring(15,20).trim()); + type=Integer.parseInt(card1.substring(20,25).trim()); + source3=Integer.parseInt(card1.substring(29,30).trim()); + source1=source3; + source2=source3; + if(card1.charAt(27)!=' ') source1=Integer.parseInt(card1.substring(25,28).trim()); + if(card1.charAt(28)!=' ') source2=Integer.parseInt(card1.substring(28,29).trim()); + source=source1; + angle1=Double.valueOf(card2.substring(0,10)).doubleValue(); + angle2=Double.valueOf(card3.substring(0,10)).doubleValue(); + angle3=Double.valueOf(card4.substring(0,10)).doubleValue(); + force1=Double.valueOf(card2.substring(10,22)).doubleValue(); + force2=Double.valueOf(card3.substring(10,22)).doubleValue(); + force3=Double.valueOf(card4.substring(10,22)).doubleValue(); + } public AngleDefinition(String card1, String card2){ atomi=Integer.parseInt(card1.substring(5,10).trim()); atomj=Integer.parseInt(card1.substring(10,15).trim()); @@ -19,11 +37,11 @@ public class AngleDefinition{ if(card1.charAt(28)!=' ') source2=Integer.parseInt(card1.substring(28,29).trim()); source=source1; angle1=Double.valueOf(card2.substring(0,10)).doubleValue(); - angle2=Double.valueOf(card2.substring(22,32)).doubleValue(); - angle3=Double.valueOf(card2.substring(44,54)).doubleValue(); + angle2=angle1; + angle3=angle1; force1=Double.valueOf(card2.substring(10,22)).doubleValue(); - force2=Double.valueOf(card2.substring(32,44)).doubleValue(); - force3=Double.valueOf(card2.substring(54,66)).doubleValue(); + force2=force1; + force3=force1; } } diff --git a/src/java/AtomDefinition.java b/src/java/AtomDefinition.java index cf162d36ba..4f908e8221 100644 --- a/src/java/AtomDefinition.java +++ b/src/java/AtomDefinition.java @@ -5,21 +5,37 @@ public class AtomDefinition{ public int cgroup, pgroup, link, type; public double q1,q2,q3,p1,p2,p3; + public AtomDefinition(String card1, String card2, String card3, String card4){ + Name=card1.substring(5,10); + link=Integer.parseInt(card1.substring(11,16).trim()); + type=Integer.parseInt(card1.substring(16,21).trim()); + cgroup=Integer.parseInt(card1.substring(26,31).trim()); + pgroup=Integer.parseInt(card1.substring(31,36).trim()); + Type1=card2.substring(5,11); + Type2=card3.substring(5,11); + Type3=card4.substring(5,11); + q1=Double.valueOf(card2.substring(11,23)).doubleValue(); + q2=Double.valueOf(card3.substring(11,23)).doubleValue(); + q3=Double.valueOf(card4.substring(11,23)).doubleValue(); + p1=Double.valueOf(card2.substring(23,35)).doubleValue(); + p2=Double.valueOf(card3.substring(23,35)).doubleValue(); + p3=Double.valueOf(card4.substring(23,35)).doubleValue(); + } public AtomDefinition(String card1, String card2){ Name=card1.substring(5,10); - Type1=card1.substring(11,17); - Type2=card1.substring(17,23); - Type3=card1.substring(23,29); - cgroup=Integer.parseInt(card1.substring(29,33).trim()); - pgroup=Integer.parseInt(card1.substring(33,37).trim()); - link=Integer.parseInt(card1.substring(37,41).trim()); - type=Integer.parseInt(card1.substring(41,45).trim()); - q1=Double.valueOf(card2.substring(0,12)).doubleValue(); - q2=Double.valueOf(card2.substring(24,36)).doubleValue(); - q3=Double.valueOf(card2.substring(48,60)).doubleValue(); - p1=Double.valueOf(card2.substring(12,24)).doubleValue(); - p2=Double.valueOf(card2.substring(36,48)).doubleValue(); - p3=Double.valueOf(card2.substring(60,72)).doubleValue(); + link=Integer.parseInt(card1.substring(11,16).trim()); + type=Integer.parseInt(card1.substring(16,21).trim()); + cgroup=Integer.parseInt(card1.substring(26,31).trim()); + pgroup=Integer.parseInt(card1.substring(31,36).trim()); + Type1=card2.substring(5,11); + Type2=Type1; + Type3=Type1; + q1=Double.valueOf(card2.substring(11,23)).doubleValue(); + q2=q1; + q3=q1; + p1=Double.valueOf(card2.substring(23,35)).doubleValue(); + p2=p2; + p3=p2; } public AtomDefinition(String card){ Name=card.substring(5,10); diff --git a/src/java/BondDefinition.java b/src/java/BondDefinition.java index 3e01fbd533..a842b58b2e 100644 --- a/src/java/BondDefinition.java +++ b/src/java/BondDefinition.java @@ -7,6 +7,24 @@ public class BondDefinition{ public int source1,source2,source3; public double bond1,bond2,bond3,force1,force2,force3; + public BondDefinition(String card1, String card2, String card3, String card4){ + atomi=Integer.parseInt(card1.substring(5,10).trim()); + atomj=Integer.parseInt(card1.substring(10,15).trim()); + type=Integer.parseInt(card1.substring(15,20).trim()); + source3=Integer.parseInt(card1.substring(24,25).trim()); + source1=source3; + source2=source3; + if(card1.charAt(22)!=' ') source1=Integer.parseInt(card1.substring(20,23).trim()); + if(card1.charAt(23)!=' ') source2=Integer.parseInt(card1.substring(23,24).trim()); + source=source1; + bond1=Double.valueOf(card2.substring(0,12)).doubleValue(); + bond2=Double.valueOf(card3.substring(0,12)).doubleValue(); + bond3=Double.valueOf(card4.substring(0,12)).doubleValue(); + force1=Double.valueOf(card2.substring(12,24)).doubleValue(); + force2=Double.valueOf(card3.substring(12,24)).doubleValue(); + force3=Double.valueOf(card4.substring(12,24)).doubleValue(); + }; + public BondDefinition(String card1, String card2){ atomi=Integer.parseInt(card1.substring(5,10).trim()); atomj=Integer.parseInt(card1.substring(10,15).trim()); @@ -18,11 +36,11 @@ public class BondDefinition{ if(card1.charAt(23)!=' ') source2=Integer.parseInt(card1.substring(23,24).trim()); source=source1; bond1=Double.valueOf(card2.substring(0,12)).doubleValue(); - bond2=Double.valueOf(card2.substring(24,36)).doubleValue(); - bond3=Double.valueOf(card2.substring(48,60)).doubleValue(); + bond2=bond1; + bond3=bond1; force1=Double.valueOf(card2.substring(12,24)).doubleValue(); - force2=Double.valueOf(card2.substring(36,48)).doubleValue(); - force3=Double.valueOf(card2.substring(60,72)).doubleValue(); + force2=force1; + force3=force1; }; public BondDefinition(String card){ diff --git a/src/java/GNUmakefile b/src/java/GNUmakefile index 9c142d9331..ab0dc374c8 100644 --- a/src/java/GNUmakefile +++ b/src/java/GNUmakefile @@ -1,8 +1,9 @@ # -# $Id: GNUmakefile,v 1.22 2002-01-29 04:49:31 d3j191 Exp $ +# $Id: GNUmakefile,v 1.23 2008-01-25 01:15:18 d3j191 Exp $ # -OBJ_CLASS = nwchem.class nwchem_Main.class nwchem_Filter.class \ +OBJ_CLASS = PrintfFormat.class PrintfWriter.class PrintfStream.class\ + nwchem.class nwchem_Main.class nwchem_Filter.class \ nwchem_Task.class nwchem_Job.class nwchem_MD.class \ nwchem_MD_energy.class nwchem_MD_optimize.class \ nwchem_MD_dynamics.class nwchem_MD_thermo.class \ @@ -13,7 +14,8 @@ OBJ_CLASS = nwchem.class nwchem_Main.class nwchem_Filter.class \ nwchem_Prepare_topology.class nwchem_Prepare_restart.class\ nwchem_Prepare.class nwchem_Rama.class nwchem_Param.class nwchem_Segment.class nwchem_Fragment.class\ IntegerField.class DoubleField.class Graph.class \ - Atom.class Cros.class Bond.class Angle.class Torsion.class Improper.class Rule.class Segment.class Fragment.class TimingSet.class + Atom.class Cros.class Bond.class Angle.class Torsion.class Improper.class Rule.class Segment.class Fragment.class TimingSet.class\ + AtomDefinition.class BondDefinition.class AngleDefinition.class TorsionDefinition.class ImproperDefinition.class CLASS_PATH = .:${MYCLASSES}:$(PTPLOT_APPLICATION) diff --git a/src/java/ImproperDefinition.java b/src/java/ImproperDefinition.java index 740a1fe53e..86907e278e 100644 --- a/src/java/ImproperDefinition.java +++ b/src/java/ImproperDefinition.java @@ -8,6 +8,29 @@ public class ImproperDefinition{ public int source1,source2,source3; public double improper1,improper2,improper3,force1,force2,force3; + public ImproperDefinition(String card1, String card2, String card3, String card4){ + atomi=Integer.parseInt(card1.substring(5,10).trim()); + atomj=Integer.parseInt(card1.substring(10,15).trim()); + atomk=Integer.parseInt(card1.substring(15,20).trim()); + atoml=Integer.parseInt(card1.substring(20,25).trim()); + type=Integer.parseInt(card1.substring(25,30).trim()); + source3=Integer.parseInt(card1.substring(34,35).trim()); + source1=source3; + source2=source3; + if(card1.charAt(32)!=' ') source1=Integer.parseInt(card1.substring(30,33).trim()); + if(card1.charAt(33)!=' ') source2=Integer.parseInt(card1.substring(33,34).trim()); + source=source1; + multi1=Integer.parseInt(card2.substring(0,3).trim()); + multi2=Integer.parseInt(card3.substring(0,3).trim()); + multi3=Integer.parseInt(card4.substring(0,3).trim()); + improper1=Double.valueOf(card2.substring(3,13)).doubleValue(); + improper2=Double.valueOf(card3.substring(3,13)).doubleValue(); + improper3=Double.valueOf(card4.substring(3,13)).doubleValue(); + force1=Double.valueOf(card2.substring(13,25)).doubleValue(); + force2=Double.valueOf(card3.substring(13,25)).doubleValue(); + force3=Double.valueOf(card4.substring(13,25)).doubleValue(); + } + public ImproperDefinition(String card1, String card2){ atomi=Integer.parseInt(card1.substring(5,10).trim()); atomj=Integer.parseInt(card1.substring(10,15).trim()); @@ -21,14 +44,14 @@ public class ImproperDefinition{ if(card1.charAt(33)!=' ') source2=Integer.parseInt(card1.substring(33,34).trim()); source=source1; multi1=Integer.parseInt(card2.substring(0,3).trim()); - multi2=Integer.parseInt(card2.substring(25,28).trim()); - multi3=Integer.parseInt(card2.substring(50,53).trim()); + multi2=multi1; + multi3=multi1; improper1=Double.valueOf(card2.substring(3,13)).doubleValue(); - improper2=Double.valueOf(card2.substring(28,38)).doubleValue(); - improper3=Double.valueOf(card2.substring(53,63)).doubleValue(); + improper2=improper1; + improper3=improper1; force1=Double.valueOf(card2.substring(13,25)).doubleValue(); - force2=Double.valueOf(card2.substring(38,50)).doubleValue(); - force3=Double.valueOf(card2.substring(63,75)).doubleValue(); + force2=force1; + force3=force1; } } diff --git a/src/java/Segment.java b/src/java/Segment.java index 2a196fe855..bef1dc6ee6 100644 --- a/src/java/Segment.java +++ b/src/java/Segment.java @@ -1,7 +1,7 @@ import java.io.*; public class Segment{ - public int numAtoms, numBonds, numAngles, numTorsions, numImpropers, numZmatrix; + public int numAtoms, numBonds, numAngles, numTorsions, numImpropers, numZmatrix, numParms, iParms; public AtomDefinition[] atom; public BondDefinition[] bond; @@ -15,54 +15,78 @@ public class Segment{ }; void read(String fileName){ - // System.out.println("Reading file "+fileName); + // System.out.println("Reading file "+fileName); try{ BufferedReader br = new BufferedReader(new FileReader(fileName)); String card1; String card2; + String card3; + String card4; card1=br.readLine(); while(card1.startsWith("$") || card1.startsWith("#")){ if(card1.startsWith("#")) title=card1; card1=br.readLine(); }; + card1=br.readLine(); numAtoms=Integer.parseInt(card1.substring(0,5).trim()); numBonds=Integer.parseInt(card1.substring(5,10).trim()); numAngles=Integer.parseInt(card1.substring(10,15).trim()); numTorsions=Integer.parseInt(card1.substring(15,20).trim()); numImpropers=Integer.parseInt(card1.substring(20,25).trim()); - try{ - numZmatrix=Integer.parseInt(card1.substring(61,66).trim()); - } catch(Exception ez) {numZmatrix=0;}; + numZmatrix=Integer.parseInt(card1.substring(25,30).trim()); + numParms=Integer.parseInt(card1.substring(30,35).trim()); + iParms=Integer.parseInt(card1.substring(35,40).trim()); atom = new AtomDefinition[numAtoms]; bond = new BondDefinition[numBonds]; angle = new AngleDefinition[numAngles]; torsion = new TorsionDefinition[numTorsions]; improper = new ImproperDefinition[numImpropers]; zmatrix = new ZmatrixDefinition[numZmatrix]; + card1=br.readLine(); for(int i=0; i1){card3=br.readLine();}; + if(numParms>2){card4=br.readLine();}; + atom[i] = new AtomDefinition(card1,card2,card3,card4); }; for(int i=0; i1){card3=br.readLine();}; + if(numParms>2){card4=br.readLine();}; + bond[i] = new BondDefinition(card1,card2,card3,card4); }; for(int i=0; i1){card3=br.readLine();}; + if(numParms>2){card4=br.readLine();}; + angle[i] = new AngleDefinition(card1,card2,card3,card4); }; for(int i=0; i1){card3=br.readLine();}; + if(numParms>2){card4=br.readLine();}; + torsion[i] = new TorsionDefinition(card1,card2,card3,card4); }; for(int i=0; i1){card3=br.readLine();}; + if(numParms>2){card4=br.readLine();}; + improper[i] = new ImproperDefinition(card1,card2,card3,card4); }; for(int i=0; i=0){ sgmFile.print(FrSgm.atom[id[k][0]].Name+" "); - sgmFile.print(FrSgm.atom[id[k][0]].Type1); - sgmFile.print(FrSgm.atom[id[k][0]].Type1); - if(id[k][1]>=0){ - sgmFile.print(ToSgm.atom[id[k][1]].Type1); - } else { - sgmFile.print(FrSgm.atom[id[k][0]].Type1.substring(0,5)+"D"); - }; - sgmFile.printf("%4d",chgrp); - sgmFile.printf("%4d",polgrp); - // sgmFile.printf("%4d",FrSgm.atom[id[k][0]].cgroup); - // sgmFile.printf("%4d",FrSgm.atom[id[k][0]].pgroup); - sgmFile.printf("%4d",FrSgm.atom[id[k][0]].link); - sgmFile.printf("%4d",FrSgm.atom[id[k][0]].type); + sgmFile.printf("%5d",FrSgm.atom[id[k][0]].link); + sgmFile.printf("%5d",FrSgm.atom[id[k][0]].type); + sgmFile.printf("%5d",0); + sgmFile.printf("%5d",chgrp); + sgmFile.printf("%5d",polgrp); sgmFile.println(); + sgmFile.print(" "+FrSgm.atom[id[k][0]].Type1); sgmFile.printf("%12.6f",FrSgm.atom[id[k][0]].q1); sgmFile.printf("%12.5E",FrSgm.atom[id[k][0]].p1); + sgmFile.println(); + sgmFile.print(" "+FrSgm.atom[id[k][0]].Type1); sgmFile.printf("%12.6f",FrSgm.atom[id[k][0]].q1); sgmFile.printf("%12.5E",FrSgm.atom[id[k][0]].p1); + sgmFile.println(); + if(id[k][1]>=0){ + sgmFile.print(" "+ToSgm.atom[id[k][1]].Type1); + } else { + sgmFile.print(" "+FrSgm.atom[id[k][0]].Type1.substring(0,5)+"D"); + }; charge1=charge1+FrSgm.atom[id[k][0]].q1; if(id[k][1]>=0){ sgmFile.printf("%12.6f",ToSgm.atom[id[k][1]].q1); @@ -491,20 +496,21 @@ class nwchem_Segment extends JFrame implements ActionListener, ChangeListener, W sgmFile.println(); } else { sgmFile.print(ToSgm.atom[id[k][1]].Name+" "); - sgmFile.print(ToSgm.atom[id[k][1]].Type1.substring(0,5)+"D"); - sgmFile.print(ToSgm.atom[id[k][1]].Type1.substring(0,5)+"D"); - sgmFile.print(ToSgm.atom[id[k][1]].Type1); - sgmFile.printf("%4d",chgrp); - sgmFile.printf("%4d",polgrp); - // sgmFile.printf("%4d",ToSgm.atom[id[k][1]].cgroup); - // sgmFile.printf("%4d",ToSgm.atom[id[k][1]].pgroup); - sgmFile.printf("%4d",ToSgm.atom[id[k][1]].link); - sgmFile.printf("%4d",ToSgm.atom[id[k][1]].type); + sgmFile.printf("%5d",ToSgm.atom[id[k][1]].link); + sgmFile.printf("%5d",ToSgm.atom[id[k][1]].type); + sgmFile.printf("%5d",0); + sgmFile.printf("%5d",chgrp); + sgmFile.printf("%5d",polgrp); sgmFile.println(); + sgmFile.print(" "+ToSgm.atom[id[k][1]].Type1.substring(0,5)+"D"); sgmFile.printf("%12.6f",0.0); sgmFile.printf("%12.5E",0.0); + sgmFile.println(); + sgmFile.print(" "+ToSgm.atom[id[k][1]].Type1.substring(0,5)+"D"); sgmFile.printf("%12.6f",0.0); sgmFile.printf("%12.5E",0.0); + sgmFile.println(); + sgmFile.print(" "+ToSgm.atom[id[k][1]].Type1); sgmFile.printf("%12.6f",ToSgm.atom[id[k][1]].q1); sgmFile.printf("%12.5E",ToSgm.atom[id[k][1]].p1); charge3=charge3+ToSgm.atom[id[k][1]].q1; @@ -539,8 +545,10 @@ class nwchem_Segment extends JFrame implements ActionListener, ChangeListener, W sgmFile.printf("%1d",ToSgm.bond[jfound].source); sgmFile.println(); sgmFile.printf("%12.6f",FrSgm.bond[i].bond1); sgmFile.printf("%12.5E",FrSgm.bond[i].force1); + sgmFile.println(); sgmFile.printf("%12.6f",FrSgm.bond[i].bond2); sgmFile.printf("%12.5E",FrSgm.bond[i].force2); + sgmFile.println(); sgmFile.printf("%12.6f",ToSgm.bond[jfound].bond1); sgmFile.printf("%12.5E",ToSgm.bond[jfound].force1); } else { @@ -554,8 +562,10 @@ class nwchem_Segment extends JFrame implements ActionListener, ChangeListener, W sgmFile.println(); sgmFile.printf("%12.6f",FrSgm.bond[i].bond1); sgmFile.printf("%12.5E",FrSgm.bond[i].force1); + sgmFile.println(); sgmFile.printf("%12.6f",FrSgm.bond[i].bond2); sgmFile.printf("%12.5E",FrSgm.bond[i].force2); + sgmFile.println(); sgmFile.printf("%12.6f",FrSgm.bond[i].bond3); if(id[ida[number][0]][1]>=0 && id[ida[number][1]][1]>=0) { sgmFile.printf("%12.5E",0.0); @@ -585,6 +595,7 @@ class nwchem_Segment extends JFrame implements ActionListener, ChangeListener, W sgmFile.printf("%1d",ToSgm.bond[i].source); sgmFile.println(); sgmFile.printf("%12.6f",ToSgm.bond[i].bond1); sgmFile.printf("%12.5E",0.0); + sgmFile.println(); sgmFile.printf("%12.6f",ToSgm.bond[i].bond2); sgmFile.printf("%12.5E",0.0); } else { @@ -592,9 +603,11 @@ class nwchem_Segment extends JFrame implements ActionListener, ChangeListener, W sgmFile.printf("%1d",ToSgm.bond[i].source); sgmFile.println(); sgmFile.printf("%12.6f",ToSgm.bond[i].bond1); sgmFile.printf("%12.5E",ToSgm.bond[i].force1); + sgmFile.println(); sgmFile.printf("%12.6f",ToSgm.bond[i].bond2); sgmFile.printf("%12.5E",ToSgm.bond[i].force2); }; + sgmFile.println(); sgmFile.printf("%12.6f",ToSgm.bond[i].bond3); sgmFile.printf("%12.5E",ToSgm.bond[i].force3); sgmFile.println(); @@ -632,8 +645,10 @@ class nwchem_Segment extends JFrame implements ActionListener, ChangeListener, W sgmFile.printf("%1d",ToSgm.angle[jfound].source); sgmFile.println(); sgmFile.printf("%10.6f",FrSgm.angle[i].angle1); sgmFile.printf("%12.5E",FrSgm.angle[i].force1); + sgmFile.println(); sgmFile.printf("%10.6f",FrSgm.angle[i].angle2); sgmFile.printf("%12.5E",FrSgm.angle[i].force2); + sgmFile.println(); sgmFile.printf("%10.6f",ToSgm.angle[jfound].angle1); sgmFile.printf("%12.5E",ToSgm.angle[jfound].force1); } else { @@ -647,8 +662,10 @@ class nwchem_Segment extends JFrame implements ActionListener, ChangeListener, W sgmFile.println(); sgmFile.printf("%10.6f",FrSgm.angle[i].angle1); sgmFile.printf("%12.5E",FrSgm.angle[i].force1); + sgmFile.println(); sgmFile.printf("%10.6f",FrSgm.angle[i].angle2); sgmFile.printf("%12.5E",FrSgm.angle[i].force2); + sgmFile.println(); sgmFile.printf("%10.6f",FrSgm.angle[i].angle3); if(id[ida[number][0]][1]>=0 && id[ida[number][1]][1]>=0 && id[ida[number][2]][1]>=0) { sgmFile.printf("%12.5E",0.0); @@ -680,6 +697,7 @@ class nwchem_Segment extends JFrame implements ActionListener, ChangeListener, W sgmFile.printf("%1d",ToSgm.angle[i].source); sgmFile.println(); sgmFile.printf("%10.6f",ToSgm.angle[i].angle1); sgmFile.printf("%12.5E",0.0); + sgmFile.println(); sgmFile.printf("%10.6f",ToSgm.angle[i].angle2); sgmFile.printf("%12.5E",0.0); } else { @@ -687,9 +705,11 @@ class nwchem_Segment extends JFrame implements ActionListener, ChangeListener, W sgmFile.printf("%1d",ToSgm.angle[i].source); sgmFile.println(); sgmFile.printf("%10.6f",ToSgm.angle[i].angle1); sgmFile.printf("%12.5E",ToSgm.angle[i].force1); + sgmFile.println(); sgmFile.printf("%10.6f",ToSgm.angle[i].angle2); sgmFile.printf("%12.5E",ToSgm.angle[i].force2); }; + sgmFile.println(); sgmFile.printf("%10.6f",ToSgm.angle[i].angle3); sgmFile.printf("%12.5E",ToSgm.angle[i].force3); sgmFile.println(); @@ -730,9 +750,11 @@ class nwchem_Segment extends JFrame implements ActionListener, ChangeListener, W sgmFile.printf("%3d",FrSgm.torsion[i].multi1); sgmFile.printf("%10.6f",FrSgm.torsion[i].torsion1); sgmFile.printf("%12.5E",FrSgm.torsion[i].force1); + sgmFile.println(); sgmFile.printf("%3d",FrSgm.torsion[i].multi2); sgmFile.printf("%10.6f",FrSgm.torsion[i].torsion2); sgmFile.printf("%12.5E",FrSgm.torsion[i].force2); + sgmFile.println(); sgmFile.printf("%3d",ToSgm.torsion[jfound].multi1); sgmFile.printf("%10.6f",ToSgm.torsion[jfound].torsion1); sgmFile.printf("%12.5E",ToSgm.torsion[jfound].force1); @@ -748,9 +770,11 @@ class nwchem_Segment extends JFrame implements ActionListener, ChangeListener, W sgmFile.printf("%3d",FrSgm.torsion[i].multi1); sgmFile.printf("%10.6f",FrSgm.torsion[i].torsion1); sgmFile.printf("%12.5E",FrSgm.torsion[i].force1); + sgmFile.println(); sgmFile.printf("%3d",FrSgm.torsion[i].multi2); sgmFile.printf("%10.6f",FrSgm.torsion[i].torsion2); sgmFile.printf("%12.5E",FrSgm.torsion[i].force2); + sgmFile.println(); sgmFile.printf("%3d",FrSgm.torsion[i].multi3); sgmFile.printf("%10.6f",FrSgm.torsion[i].torsion3); if(id[ida[number][0]][1]>=0 && id[ida[number][1]][1]>=0 && id[ida[number][2]][1]>=0 && id[ida[number][3]][1]>=0) { @@ -786,6 +810,7 @@ class nwchem_Segment extends JFrame implements ActionListener, ChangeListener, W sgmFile.printf("%3d",ToSgm.torsion[i].multi1); sgmFile.printf("%10.6f",ToSgm.torsion[i].torsion1); sgmFile.printf("%12.5E",0.0); + sgmFile.println(); sgmFile.printf("%3d",ToSgm.torsion[i].multi2); sgmFile.printf("%10.6f",ToSgm.torsion[i].torsion2); sgmFile.printf("%12.5E",0.0); @@ -795,10 +820,12 @@ class nwchem_Segment extends JFrame implements ActionListener, ChangeListener, W sgmFile.printf("%3d",ToSgm.torsion[i].multi1); sgmFile.printf("%10.6f",ToSgm.torsion[i].torsion1); sgmFile.printf("%12.5E",ToSgm.torsion[i].force1); + sgmFile.println(); sgmFile.printf("%3d",ToSgm.torsion[i].multi2); sgmFile.printf("%10.6f",ToSgm.torsion[i].torsion2); sgmFile.printf("%12.5E",ToSgm.torsion[i].force2); }; + sgmFile.println(); sgmFile.printf("%3d",ToSgm.torsion[i].multi3); sgmFile.printf("%10.6f",ToSgm.torsion[i].torsion3); sgmFile.printf("%12.5E",ToSgm.torsion[i].force3); @@ -852,9 +879,11 @@ class nwchem_Segment extends JFrame implements ActionListener, ChangeListener, W sgmFile.printf("%3d",FrSgm.improper[i].multi1); sgmFile.printf("%10.6f",FrSgm.improper[i].improper1); sgmFile.printf("%12.5E",FrSgm.improper[i].force1); + sgmFile.println(); sgmFile.printf("%3d",FrSgm.improper[i].multi2); sgmFile.printf("%10.6f",FrSgm.improper[i].improper2); sgmFile.printf("%12.5E",FrSgm.improper[i].force2); + sgmFile.println(); sgmFile.printf("%3d",ToSgm.improper[jfound].multi1); sgmFile.printf("%10.6f",ToSgm.improper[jfound].improper1); sgmFile.printf("%12.5E",ToSgm.improper[jfound].force1); @@ -870,9 +899,11 @@ class nwchem_Segment extends JFrame implements ActionListener, ChangeListener, W sgmFile.printf("%3d",FrSgm.improper[i].multi1); sgmFile.printf("%10.6f",FrSgm.improper[i].improper1); sgmFile.printf("%12.5E",FrSgm.improper[i].force1); + sgmFile.println(); sgmFile.printf("%3d",FrSgm.improper[i].multi2); sgmFile.printf("%10.6f",FrSgm.improper[i].improper2); sgmFile.printf("%12.5E",FrSgm.improper[i].force2); + sgmFile.println(); sgmFile.printf("%3d",FrSgm.improper[i].multi3); sgmFile.printf("%10.6f",FrSgm.improper[i].improper3); if(id[ida[number][0]][1]>=0 && id[ida[number][1]][1]>=0 && id[ida[number][2]][1]>=0 && id[ida[number][3]][1]>=0) { @@ -912,6 +943,7 @@ class nwchem_Segment extends JFrame implements ActionListener, ChangeListener, W sgmFile.printf("%3d",ToSgm.improper[i].multi1); sgmFile.printf("%10.6f",ToSgm.improper[i].improper1); sgmFile.printf("%12.5E",0.0); + sgmFile.println(); sgmFile.printf("%3d",ToSgm.improper[i].multi2); sgmFile.printf("%10.6f",ToSgm.improper[i].improper2); sgmFile.printf("%12.5E",0.0); @@ -921,10 +953,12 @@ class nwchem_Segment extends JFrame implements ActionListener, ChangeListener, W sgmFile.printf("%3d",ToSgm.improper[i].multi1); sgmFile.printf("%10.6f",ToSgm.improper[i].improper1); sgmFile.printf("%12.5E",ToSgm.improper[i].force1); + sgmFile.println(); sgmFile.printf("%3d",ToSgm.improper[i].multi2); sgmFile.printf("%10.6f",ToSgm.improper[i].improper2); sgmFile.printf("%12.5E",ToSgm.improper[i].force2); }; + sgmFile.println(); sgmFile.printf("%3d",ToSgm.improper[i].multi3); sgmFile.printf("%10.6f",ToSgm.improper[i].improper3); sgmFile.printf("%12.5E",ToSgm.improper[i].force3); diff --git a/src/java/whichjava.java b/src/java/whichjava.java index 3d16bf2720..44834e75d6 100644 --- a/src/java/whichjava.java +++ b/src/java/whichjava.java @@ -1,4 +1,4 @@ -// $Id: whichjava.java,v 1.4 2005-04-27 19:02:26 marat Exp $ +// $Id: whichjava.java,v 1.5 2008-01-25 01:15:18 d3j191 Exp $ public class whichjava implements Runnable { public static void main(String[] args){ @@ -6,6 +6,7 @@ public class whichjava implements Runnable { if (System.getProperty("java.version").indexOf("1.2")>=0){System.exit((int)0);}; if (System.getProperty("java.version").indexOf("1.3")>=0){System.exit((int)0);}; if (System.getProperty("java.version").indexOf("1.4")>=0){System.exit((int)0);}; + if (System.getProperty("java.version").indexOf("1.5")>=0){System.exit((int)0);}; System.out.println (" This code requires Java 1.2 or greater"); System.exit((int)1); }