Index: src/org/jmol/viewer/AminoPolymer.java =================================================================== RCS file: /cvsroot/jmol/Jmol/src/org/jmol/viewer/AminoPolymer.java,v retrieving revision 1.6 diff -u -r1.6 AminoPolymer.java --- src/org/jmol/viewer/AminoPolymer.java 13 Oct 2005 04:00:53 -0000 1.6 +++ src/org/jmol/viewer/AminoPolymer.java 13 Oct 2005 22:25:47 -0000 @@ -261,12 +261,12 @@ calcHydrogenBonds(); char[] structureTags = new char[monomerCount]; + float[] phi_psi = new float[2]; for (int i = 0; i < monomerCount-1; ++i) { - float[] phi_psi = new float[2]; AminoMonomer leadingResidue = (AminoMonomer)monomers[i]; AminoMonomer trailingResidue = (AminoMonomer)monomers[i+1]; - phi_psi = calcPhiPsiAngles(leadingResidue, trailingResidue); - if ( isHelix(phi_psi, 4) ) { + calcPhiPsiAngles(leadingResidue, trailingResidue, phi_psi); + if ( isHelix(phi_psi) ) { structureTags[i] = '4'; //structureTags[i+1] = '4'; } else if (isSheet(phi_psi)) { @@ -336,9 +336,8 @@ } - float[] calcPhiPsiAngles(AminoMonomer leadingResidue, AminoMonomer trailingResidue) { - float[] phi_psi = new float[2]; - + void calcPhiPsiAngles(AminoMonomer leadingResidue, + AminoMonomer trailingResidue, float[] phi_psi) { Point3f nitrogen1 = leadingResidue.getNitrogenAtomPoint(); Point3f alphacarbon1 = leadingResidue.getLeadAtomPoint(); Point3f carbon1 = leadingResidue.getCarbonylCarbonAtomPoint(); @@ -346,40 +345,32 @@ Point3f alphacarbon2 = trailingResidue.getLeadAtomPoint(); Point3f carbon2 = trailingResidue.getCarbonylCarbonAtomPoint(); - phi_psi[0] = Measurement.computeTorsion(carbon1, nitrogen2, alphacarbon2, carbon2); - phi_psi[1] = Measurement.computeTorsion(nitrogen1, alphacarbon1, carbon1, nitrogen2); - - return phi_psi; + phi_psi[0] = Measurement.computeTorsion(carbon1, nitrogen2, + alphacarbon2, carbon2); + phi_psi[1] = Measurement.computeTorsion(nitrogen1, alphacarbon1, + carbon1, nitrogen2); } - boolean isHelix(float[] phi_psi, int pitch) { + boolean isHelix(float[] phi_psi) { float phi = phi_psi[0]; float psi = phi_psi[1]; - if ( (phi >= -160) && (phi <= 0) && (psi >= -100) && (psi <= 45) ) - return true; - else - return false; + return (phi >= -160) && (phi <= 0) && (psi >= -100) && (psi <= 45); } boolean isSheet(float[] phi_psi) { float phi = phi_psi[0]; float psi = phi_psi[1]; - if ( ( (phi >= -180) && (phi <= -10) && (psi >= 70) && (psi <= 180) ) || - ( (phi >= -180) && (phi <= -45) && (psi >= -180) && (psi <= -130) ) || - ( (phi >= 140) && (phi <= 180) && (psi >= 90) && (psi <= 180) ) ) - return true; - else - return false; + return + ( (phi >= -180) && (phi <= -10) && (psi >= 70) && (psi <= 180) ) || + ( (phi >= -180) && (phi <= -45) && (psi >= -180) && (psi <= -130) ) || + ( (phi >= 140) && (phi <= 180) && (psi >= 90) && (psi <= 180) ); } boolean isTurn(float[] phi_psi) { float phi = phi_psi[0]; float psi = phi_psi[1]; - if ( (phi >= 30) && (phi <= 90) && (psi >= -15) && (psi <= 95) ) - return true; - else - return false; + return (phi >= 30) && (phi <= 90) && (psi >= -15) && (psi <= 95); }